FMO DATABASE

FMODB ID: N3R6Q

Calculation Name: 1LG7-A-Xray315

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 1LG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8B0H2

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	172
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1841669.510473
FMO2-HF: Nuclear repulsion	1772394.525536
FMO2-HF: Total energy	-69274.984937
FMO2-MP2: Total energy	-69475.019639

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:57:ACE )

Summations of interaction energy for fragment #1(A:57:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.372	2.682	-0.002	-0.653	-0.654	-0.001

Interaction energy analysis for fragmet #1(A:57:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.000

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	59	LEU	0	-0.085	-0.019	3.700	0.485	1.795	-0.002	-0.653	-0.654	-0.001
4	A	60	ARG	1	0.929	0.977	5.799	1.224	1.224	0.000	0.000	0.000	0.000
5	A	61	TYR	0	0.055	0.012	8.770	0.145	0.145	0.000	0.000	0.000	0.000
6	A	62	GLU	-1	-0.800	-0.824	12.268	-0.387	-0.387	0.000	0.000	0.000	0.000
7	A	63	LYS	1	0.786	0.913	15.046	0.103	0.103	0.000	0.000	0.000	0.000
8	A	64	PHE	0	-0.009	-0.017	18.297	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	65	PHE	0	0.052	0.026	21.480	0.015	0.015	0.000	0.000	0.000	0.000
10	A	66	PHE	0	-0.021	-0.038	24.241	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	67	THR	0	0.063	0.032	26.531	0.007	0.007	0.000	0.000	0.000	0.000
12	A	68	VAL	0	-0.018	-0.008	28.101	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	69	LYS	1	0.969	0.999	31.071	0.047	0.047	0.000	0.000	0.000	0.000
14	A	70	MET	0	-0.056	-0.024	30.996	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	71	THR	0	0.009	0.008	35.526	0.003	0.003	0.000	0.000	0.000	0.000
16	A	72	VAL	0	-0.047	-0.020	36.267	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	73	ARG	1	0.906	0.954	39.210	0.035	0.035	0.000	0.000	0.000	0.000
18	A	74	SER	0	0.013	-0.008	41.800	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	75	ASN	0	0.055	0.029	43.603	0.000	0.000	0.000	0.000	0.000	0.000
20	A	76	ARG	1	0.912	0.954	45.073	0.019	0.019	0.000	0.000	0.000	0.000
21	A	77	PRO	0	0.050	0.016	44.048	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	78	PHE	0	-0.001	0.009	39.110	0.001	0.001	0.000	0.000	0.000	0.000
23	A	79	ARG	1	0.941	0.974	41.258	0.012	0.012	0.000	0.000	0.000	0.000
24	A	80	THR	0	-0.021	-0.008	37.023	0.002	0.002	0.000	0.000	0.000	0.000
25	A	81	TYR	0	0.024	-0.023	29.332	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	82	SER	0	0.029	0.016	32.599	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	83	ASP	-1	-0.810	-0.904	33.678	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	84	VAL	0	-0.024	-0.007	33.584	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	85	ALA	0	-0.005	-0.002	29.740	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	86	ALA	0	0.035	0.020	31.281	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	87	ALA	0	-0.012	-0.002	32.977	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	88	VAL	0	0.017	-0.010	30.489	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	89	SER	0	-0.048	-0.014	28.777	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	90	HIS	0	-0.008	-0.009	29.885	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	91	TRP	0	-0.037	-0.027	25.353	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	92	ASP	-1	-0.842	-0.912	26.086	-0.102	-0.102	0.000	0.000	0.000	0.000
37	A	93	HIS	0	0.099	0.044	29.379	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	94	MET	0	-0.041	-0.019	31.865	0.001	0.001	0.000	0.000	0.000	0.000
39	A	95	TYR	0	-0.067	-0.054	25.110	0.004	0.004	0.000	0.000	0.000	0.000
40	A	96	ILE	0	0.012	-0.001	29.835	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	97	GLY	0	0.059	0.041	28.433	0.002	0.002	0.000	0.000	0.000	0.000
42	A	98	MET	0	-0.013	-0.015	24.466	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	99	ALA	0	0.012	0.012	22.326	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	100	GLY	0	-0.002	-0.006	19.356	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	101	LYS	1	0.920	0.961	19.300	0.116	0.116	0.000	0.000	0.000	0.000
46	A	102	ARG	1	0.865	0.966	21.694	0.133	0.133	0.000	0.000	0.000	0.000
47	A	103	PRO	0	0.034	0.007	17.385	0.018	0.018	0.000	0.000	0.000	0.000
48	A	104	PHE	0	0.052	0.020	15.950	0.022	0.022	0.000	0.000	0.000	0.000
49	A	105	TYR	0	-0.037	-0.058	20.776	0.018	0.018	0.000	0.000	0.000	0.000
50	A	106	LYS	1	0.789	0.895	21.141	0.129	0.129	0.000	0.000	0.000	0.000
51	A	107	ILE	0	0.004	0.017	19.178	0.016	0.016	0.000	0.000	0.000	0.000
52	A	108	LEU	0	0.009	0.007	22.645	0.016	0.016	0.000	0.000	0.000	0.000
53	A	109	ALA	0	0.031	0.020	25.721	0.011	0.011	0.000	0.000	0.000	0.000
54	A	110	PHE	0	0.014	0.014	22.943	0.009	0.009	0.000	0.000	0.000	0.000
55	A	111	LEU	0	0.015	0.005	25.785	0.009	0.009	0.000	0.000	0.000	0.000
56	A	112	GLY	0	0.027	-0.004	27.437	0.007	0.007	0.000	0.000	0.000	0.000
57	A	113	SER	0	-0.039	-0.033	29.368	0.006	0.006	0.000	0.000	0.000	0.000
58	A	114	SER	0	-0.053	-0.026	28.697	0.006	0.006	0.000	0.000	0.000	0.000
59	A	115	ASN	0	-0.099	-0.051	30.396	0.009	0.009	0.000	0.000	0.000	0.000
60	A	116	LEU	0	-0.017	0.005	33.738	0.001	0.001	0.000	0.000	0.000	0.000
61	A	117	LYS	1	0.886	0.944	36.376	0.024	0.024	0.000	0.000	0.000	0.000
62	A	118	ALA	0	0.003	0.007	39.947	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	119	THR	0	-0.018	-0.022	43.103	0.001	0.001	0.000	0.000	0.000	0.000
64	A	120	PRO	0	-0.013	-0.016	45.393	0.001	0.001	0.000	0.000	0.000	0.000
65	A	121	ALA	0	-0.016	0.000	48.328	0.000	0.000	0.000	0.000	0.000	0.000
66	A	122	VAL	0	-0.036	-0.010	47.197	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	123	LEU	0	0.030	0.027	48.679	0.001	0.001	0.000	0.000	0.000	0.000
68	A	124	ALA	0	-0.016	-0.010	51.759	0.000	0.000	0.000	0.000	0.000	0.000
69	A	125	ASP	-1	-0.776	-0.900	50.207	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	126	GLN	0	-0.162	-0.086	51.493	0.001	0.001	0.000	0.000	0.000	0.000
71	A	127	GLY	0	-0.070	-0.037	48.343	0.001	0.001	0.000	0.000	0.000	0.000
72	A	128	GLN	0	0.036	0.030	47.702	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	129	PRO	0	-0.067	-0.009	44.899	0.000	0.000	0.000	0.000	0.000	0.000
74	A	130	GLU	-1	-0.744	-0.871	43.545	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	131	TYR	0	-0.022	-0.014	39.230	0.002	0.002	0.000	0.000	0.000	0.000
76	A	132	HIS	0	-0.030	-0.035	38.839	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	133	ALA	0	0.021	0.009	34.055	0.002	0.002	0.000	0.000	0.000	0.000
78	A	134	HIS	0	0.000	-0.002	34.713	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	135	CSO	0	-0.020	0.005	30.113	0.003	0.003	0.000	0.000	0.000	0.000
80	A	136	GLU	-1	-0.933	-0.979	29.994	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	137	GLY	0	0.010	0.013	27.995	0.006	0.006	0.000	0.000	0.000	0.000
82	A	138	ARG	1	0.837	0.907	23.615	0.047	0.047	0.000	0.000	0.000	0.000
83	A	139	ALA	0	-0.042	-0.021	21.285	0.010	0.010	0.000	0.000	0.000	0.000
84	A	140	TYR	0	0.037	0.023	15.675	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	141	LEU	0	-0.003	-0.001	14.781	0.022	0.022	0.000	0.000	0.000	0.000
86	A	142	PRO	0	-0.042	-0.018	11.844	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	143	HIS	0	0.024	0.015	10.763	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	144	ARG	1	0.877	0.938	5.759	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	145	MET	0	0.057	0.032	8.436	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	146	GLY	0	0.010	0.005	8.875	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	147	LYS	1	0.891	0.929	9.848	0.467	0.467	0.000	0.000	0.000	0.000
92	A	148	THR	0	-0.005	-0.057	11.996	0.020	0.020	0.000	0.000	0.000	0.000
93	A	149	PRO	0	-0.097	-0.041	15.310	0.019	0.019	0.000	0.000	0.000	0.000
94	A	150	PRO	0	0.045	0.032	18.518	0.004	0.004	0.000	0.000	0.000	0.000
95	A	151	MET	0	-0.060	-0.025	18.765	0.011	0.011	0.000	0.000	0.000	0.000
96	A	152	LEU	0	0.059	0.022	22.915	0.011	0.011	0.000	0.000	0.000	0.000
97	A	153	ASN	0	0.034	0.012	26.582	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	154	VAL	0	-0.005	-0.003	28.933	0.007	0.007	0.000	0.000	0.000	0.000
99	A	155	PRO	0	-0.020	-0.007	29.905	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	156	GLU	-1	-0.799	-0.856	27.846	-0.114	-0.114	0.000	0.000	0.000	0.000
101	A	157	HIS	0	0.028	0.007	31.871	0.005	0.005	0.000	0.000	0.000	0.000
102	A	158	PHE	0	-0.016	-0.004	28.983	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	159	ARG	1	0.950	0.980	33.877	0.050	0.050	0.000	0.000	0.000	0.000
104	A	160	ARG	1	0.845	0.924	34.083	0.066	0.066	0.000	0.000	0.000	0.000
105	A	161	PRO	0	0.030	0.013	37.246	0.002	0.002	0.000	0.000	0.000	0.000
106	A	162	PHE	0	0.033	0.018	36.814	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	163	ASN	0	-0.020	-0.038	38.461	0.004	0.004	0.000	0.000	0.000	0.000
108	A	164	ILE	0	0.005	0.007	36.052	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	165	GLY	0	0.042	0.036	39.014	0.002	0.002	0.000	0.000	0.000	0.000
110	A	166	LEU	0	-0.063	-0.029	42.243	0.001	0.001	0.000	0.000	0.000	0.000
111	A	167	TYR	0	-0.025	-0.013	40.366	0.001	0.001	0.000	0.000	0.000	0.000
112	A	168	LYS	1	0.975	0.986	41.573	0.023	0.023	0.000	0.000	0.000	0.000
113	A	169	GLY	0	0.004	0.002	41.653	0.002	0.002	0.000	0.000	0.000	0.000
114	A	170	THR	0	-0.003	0.000	39.607	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	171	VAL	0	-0.012	0.008	34.317	0.002	0.002	0.000	0.000	0.000	0.000
116	A	172	GLU	-1	-0.893	-0.950	36.817	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	173	LEU	0	0.014	-0.002	30.342	0.002	0.002	0.000	0.000	0.000	0.000
118	A	174	THR	0	0.006	0.005	33.759	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	175	MET	0	-0.082	-0.038	27.903	0.001	0.001	0.000	0.000	0.000	0.000
120	A	176	THR	0	0.003	0.002	28.546	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	177	ILE	0	0.009	0.002	20.988	0.003	0.003	0.000	0.000	0.000	0.000
122	A	178	TYR	0	-0.035	-0.021	23.873	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	179	ASP	-1	-0.786	-0.888	19.899	-0.187	-0.187	0.000	0.000	0.000	0.000
124	A	180	ASP	-1	-0.766	-0.849	20.944	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	181	GLU	-1	-0.910	-0.959	20.679	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	182	SER	0	-0.035	-0.053	22.203	0.010	0.010	0.000	0.000	0.000	0.000
127	A	183	LEU	0	-0.072	-0.041	20.866	0.008	0.008	0.000	0.000	0.000	0.000
128	A	184	GLU	-1	-0.895	-0.955	21.908	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	185	ALA	0	0.001	0.013	22.453	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	186	ALA	0	0.022	0.014	20.903	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	187	PRO	0	0.019	0.025	20.898	0.003	0.003	0.000	0.000	0.000	0.000
132	A	188	MET	0	0.007	0.015	17.336	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	189	ILE	0	0.034	0.017	18.675	0.007	0.007	0.000	0.000	0.000	0.000
134	A	190	TRP	0	-0.016	-0.050	15.777	0.006	0.006	0.000	0.000	0.000	0.000
135	A	191	ASP	-1	-0.864	-0.935	21.257	0.005	0.005	0.000	0.000	0.000	0.000
136	A	192	HIS	0	-0.023	0.001	23.717	0.008	0.008	0.000	0.000	0.000	0.000
137	A	193	PHE	0	-0.049	-0.011	23.319	0.000	0.000	0.000	0.000	0.000	0.000
138	A	194	ASN	0	0.049	0.021	25.997	0.009	0.009	0.000	0.000	0.000	0.000
139	A	195	SER	0	-0.046	-0.040	26.091	0.004	0.004	0.000	0.000	0.000	0.000
140	A	196	SER	0	0.002	0.004	22.100	0.005	0.005	0.000	0.000	0.000	0.000
141	A	197	LYS	1	0.952	1.005	22.918	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	198	PHE	0	0.027	0.012	25.219	0.007	0.007	0.000	0.000	0.000	0.000
143	A	199	SER	0	0.000	-0.028	22.534	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	200	ASP	-1	-0.868	-0.928	22.900	0.002	0.002	0.000	0.000	0.000	0.000
145	A	201	PHE	0	-0.012	0.002	20.395	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	202	ARG	1	0.926	0.961	17.816	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	203	GLU	-1	-0.926	-0.959	21.680	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	204	LYS	1	0.964	0.970	24.808	0.007	0.007	0.000	0.000	0.000	0.000
149	A	205	ALA	0	0.027	0.019	20.789	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	206	LEU	0	0.028	0.023	20.946	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	207	MET	0	-0.044	-0.010	23.024	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	208	PHE	0	0.015	0.003	24.073	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	209	GLY	0	-0.019	0.004	22.704	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	210	LEU	0	-0.050	-0.026	18.766	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	211	ILE	0	0.037	0.033	15.351	0.028	0.028	0.000	0.000	0.000	0.000
156	A	212	VAL	0	-0.013	0.001	15.194	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	213	GLU	-1	-0.868	-0.966	11.649	0.021	0.021	0.000	0.000	0.000	0.000
158	A	214	LYS	1	0.904	0.962	14.188	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	215	LYS	1	0.924	0.974	9.899	-0.152	-0.152	0.000	0.000	0.000	0.000
160	A	216	ALA	0	0.029	0.012	11.769	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	217	SER	0	0.003	-0.012	13.648	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	218	GLY	0	-0.010	0.009	16.605	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	219	ALA	0	0.026	0.003	14.768	0.009	0.009	0.000	0.000	0.000	0.000
164	A	220	TRP	0	-0.058	-0.046	14.926	0.020	0.020	0.000	0.000	0.000	0.000
165	A	221	VAL	0	-0.052	-0.023	9.552	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	222	LEU	0	0.008	-0.016	13.006	0.018	0.018	0.000	0.000	0.000	0.000
167	A	223	ASP	-1	-0.912	-0.940	10.520	-0.294	-0.294	0.000	0.000	0.000	0.000
168	A	224	SER	0	0.010	-0.016	11.352	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	225	VAL	0	-0.003	0.012	14.090	0.045	0.045	0.000	0.000	0.000	0.000
170	A	226	SER	0	0.011	-0.004	17.516	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	227	HIS	0	-0.011	-0.007	19.705	0.010	0.010	0.000	0.000	0.000	0.000
172	A	228	NME	0	0.028	0.014	20.260	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:ACE )