FMO DATABASE

FMODB ID: M3J8Z

Calculation Name: 1LG7-A-Xray372

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: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1832484.102735
FMO2-HF: Nuclear repulsion	1763378.558984
FMO2-HF: Total energy	-69105.543751
FMO2-MP2: Total energy	-69304.922144

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:58:GLN)

Summations of interaction energy for fragment #1(A:58:GLN)

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.
-7.374	-2.099	2.833	-2.793	-5.312	-0.007

Interaction energy analysis for fragmet #1(A:58:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.001

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	60	ARG	1	0.906	0.970	2.697	-1.148	0.777	0.134	-0.811	-1.247	0.003
4	A	61	TYR	0	0.058	0.013	6.534	0.010	0.010	0.000	0.000	0.000	0.000
5	A	62	GLU	-1	-0.754	-0.828	8.944	-0.605	-0.605	0.000	0.000	0.000	0.000
6	A	63	LYS	1	0.794	0.898	12.004	0.229	0.229	0.000	0.000	0.000	0.000
7	A	64	PHE	0	0.004	-0.014	15.060	0.032	0.032	0.000	0.000	0.000	0.000
8	A	65	PHE	0	0.062	0.028	18.570	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	66	PHE	0	-0.042	-0.039	20.975	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	67	THR	0	0.021	-0.009	22.977	0.008	0.008	0.000	0.000	0.000	0.000
11	A	68	VAL	0	-0.035	-0.023	23.587	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	69	LYS	1	0.966	1.009	26.640	0.132	0.132	0.000	0.000	0.000	0.000
13	A	70	MET	0	-0.071	-0.022	26.034	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	71	THR	0	-0.023	-0.023	30.503	0.007	0.007	0.000	0.000	0.000	0.000
15	A	72	VAL	0	-0.020	-0.009	30.954	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	73	ARG	1	0.841	0.893	33.960	0.108	0.108	0.000	0.000	0.000	0.000
17	A	74	SER	0	-0.006	-0.017	36.402	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	75	ASN	0	0.061	0.029	38.126	0.000	0.000	0.000	0.000	0.000	0.000
19	A	76	ARG	1	0.835	0.914	39.412	0.107	0.107	0.000	0.000	0.000	0.000
20	A	77	PRO	0	0.036	0.017	38.630	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	78	PHE	0	-0.012	-0.001	33.295	0.000	0.000	0.000	0.000	0.000	0.000
22	A	79	ARG	1	0.914	0.954	35.348	0.131	0.131	0.000	0.000	0.000	0.000
23	A	80	THR	0	-0.040	-0.043	31.449	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	81	TYR	0	0.032	-0.010	24.055	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	82	SER	0	0.063	0.033	27.089	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	83	ASP	-1	-0.772	-0.839	28.119	-0.179	-0.179	0.000	0.000	0.000	0.000
27	A	84	VAL	0	-0.011	0.005	28.382	0.003	0.003	0.000	0.000	0.000	0.000
28	A	85	ALA	0	0.011	0.010	24.060	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	86	ALA	0	0.027	0.023	25.377	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	87	ALA	0	-0.014	0.001	27.110	0.008	0.008	0.000	0.000	0.000	0.000
31	A	88	VAL	0	0.004	-0.019	25.341	0.004	0.004	0.000	0.000	0.000	0.000
32	A	89	SER	0	-0.013	-0.017	22.799	0.005	0.005	0.000	0.000	0.000	0.000
33	A	90	HIS	0	-0.025	-0.022	23.712	0.012	0.012	0.000	0.000	0.000	0.000
34	A	91	TRP	0	-0.019	-0.007	19.743	0.027	0.027	0.000	0.000	0.000	0.000
35	A	92	ASP	-1	-0.766	-0.850	19.761	-0.296	-0.296	0.000	0.000	0.000	0.000
36	A	93	HIS	0	0.051	0.026	22.705	0.004	0.004	0.000	0.000	0.000	0.000
37	A	94	MET	0	-0.012	-0.010	24.873	0.008	0.008	0.000	0.000	0.000	0.000
38	A	95	TYR	0	-0.030	-0.022	19.686	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	96	ILE	0	-0.017	-0.011	23.379	0.014	0.014	0.000	0.000	0.000	0.000
40	A	97	GLY	0	0.046	0.041	23.082	0.012	0.012	0.000	0.000	0.000	0.000
41	A	98	MET	0	0.026	-0.009	19.195	0.022	0.022	0.000	0.000	0.000	0.000
42	A	99	ALA	0	0.001	0.009	17.021	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	100	GLY	0	0.005	-0.003	13.874	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	101	LYS	1	0.905	0.967	14.020	0.063	0.063	0.000	0.000	0.000	0.000
45	A	102	ARG	1	0.816	0.922	16.126	0.177	0.177	0.000	0.000	0.000	0.000
46	A	103	PRO	0	0.027	0.000	12.139	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	104	PHE	0	0.039	0.020	11.380	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	105	TYR	0	-0.032	-0.052	15.887	0.002	0.002	0.000	0.000	0.000	0.000
49	A	106	LYS	1	0.778	0.877	15.647	0.434	0.434	0.000	0.000	0.000	0.000
50	A	107	ILE	0	-0.010	0.004	13.897	0.010	0.010	0.000	0.000	0.000	0.000
51	A	108	LEU	0	0.012	0.010	17.622	0.031	0.031	0.000	0.000	0.000	0.000
52	A	109	ALA	0	0.039	0.019	20.828	0.030	0.030	0.000	0.000	0.000	0.000
53	A	110	PHE	0	0.001	0.013	17.971	0.018	0.018	0.000	0.000	0.000	0.000
54	A	111	LEU	0	0.015	0.012	21.218	0.026	0.026	0.000	0.000	0.000	0.000
55	A	112	GLY	0	0.039	0.007	22.868	0.026	0.026	0.000	0.000	0.000	0.000
56	A	113	SER	0	-0.025	-0.029	24.198	0.017	0.017	0.000	0.000	0.000	0.000
57	A	114	SER	0	-0.061	-0.029	23.876	0.012	0.012	0.000	0.000	0.000	0.000
58	A	115	ASN	0	-0.040	-0.036	26.035	0.025	0.025	0.000	0.000	0.000	0.000
59	A	116	LEU	0	-0.026	0.020	29.203	0.017	0.017	0.000	0.000	0.000	0.000
60	A	117	LYS	1	0.828	0.905	31.775	0.181	0.181	0.000	0.000	0.000	0.000
61	A	118	ALA	0	0.023	0.015	35.516	0.001	0.001	0.000	0.000	0.000	0.000
62	A	119	THR	0	0.006	-0.002	38.426	0.000	0.000	0.000	0.000	0.000	0.000
63	A	120	PRO	0	0.004	-0.018	40.922	0.002	0.002	0.000	0.000	0.000	0.000
64	A	121	ALA	0	-0.020	-0.008	43.950	0.002	0.002	0.000	0.000	0.000	0.000
65	A	122	VAL	0	-0.065	0.002	41.595	0.002	0.002	0.000	0.000	0.000	0.000
66	A	123	LEU	0	0.045	0.034	44.643	0.003	0.003	0.000	0.000	0.000	0.000
67	A	124	ALA	0	0.007	-0.017	44.666	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	125	ASP	-1	-0.840	-0.914	45.618	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	126	GLN	0	-0.064	-0.051	44.456	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	127	GLY	0	0.003	-0.009	43.377	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	128	GLN	0	0.020	0.017	43.831	0.001	0.001	0.000	0.000	0.000	0.000
72	A	129	PRO	0	-0.032	0.024	40.037	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	130	GLU	-1	-0.771	-0.869	38.079	-0.107	-0.107	0.000	0.000	0.000	0.000
74	A	131	TYR	0	-0.002	-0.006	34.535	0.000	0.000	0.000	0.000	0.000	0.000
75	A	132	HIS	0	-0.039	-0.033	34.103	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	133	ALA	0	0.003	-0.007	30.016	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	134	HIS	0	-0.022	-0.028	30.342	0.004	0.004	0.000	0.000	0.000	0.000
78	A	135	CSO	0	-0.018	0.007	26.024	0.003	0.003	0.000	0.000	0.000	0.000
79	A	136	GLU	-1	-0.827	-0.899	26.270	-0.156	-0.156	0.000	0.000	0.000	0.000
80	A	137	GLY	0	0.017	0.017	25.406	0.001	0.001	0.000	0.000	0.000	0.000
81	A	138	ARG	1	0.780	0.865	22.001	0.206	0.206	0.000	0.000	0.000	0.000
82	A	139	ALA	0	-0.042	-0.024	18.618	0.000	0.000	0.000	0.000	0.000	0.000
83	A	140	TYR	0	0.028	0.022	14.025	0.006	0.006	0.000	0.000	0.000	0.000
84	A	141	LEU	0	-0.022	-0.007	10.880	0.013	0.013	0.000	0.000	0.000	0.000
85	A	142	PRO	0	-0.036	-0.011	9.693	-0.109	-0.109	0.000	0.000	0.000	0.000
86	A	143	HIS	0	-0.046	-0.044	6.950	-0.325	-0.325	0.000	0.000	0.000	0.000
87	A	144	ARG	1	0.786	0.855	2.238	2.781	3.767	1.920	-0.851	-2.055	0.003
88	A	145	MET	0	0.027	0.029	2.819	-2.712	-0.679	0.781	-1.091	-1.723	-0.013
89	A	146	GLY	0	0.020	0.019	3.901	1.254	1.562	0.000	-0.027	-0.281	0.000
90	A	147	LYS	1	0.897	0.943	4.712	-1.026	-1.053	-0.001	-0.003	0.032	0.000
91	A	148	THR	0	0.004	-0.026	7.467	0.161	0.161	0.000	0.000	0.000	0.000
92	A	149	PRO	0	-0.057	-0.035	10.415	0.047	0.047	0.000	0.000	0.000	0.000
93	A	150	PRO	0	0.013	0.020	13.640	-0.060	-0.060	0.000	0.000	0.000	0.000
94	A	151	MET	0	-0.039	-0.011	14.710	0.010	0.010	0.000	0.000	0.000	0.000
95	A	152	LEU	0	0.045	0.015	18.271	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	153	ASN	0	-0.001	-0.007	21.978	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	154	VAL	0	0.001	0.002	24.240	0.014	0.014	0.000	0.000	0.000	0.000
98	A	155	PRO	0	-0.014	-0.007	24.859	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	156	GLU	-1	-0.781	-0.862	22.725	-0.114	-0.114	0.000	0.000	0.000	0.000
100	A	157	HIS	0	0.040	0.020	26.687	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	158	PHE	0	-0.022	-0.010	23.410	0.006	0.006	0.000	0.000	0.000	0.000
102	A	159	ARG	1	0.865	0.923	28.234	0.086	0.086	0.000	0.000	0.000	0.000
103	A	160	ARG	1	0.834	0.907	27.342	0.127	0.127	0.000	0.000	0.000	0.000
104	A	161	PRO	0	0.039	0.021	31.186	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	162	PHE	0	0.029	0.003	30.854	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	163	ASN	0	0.006	-0.010	32.174	0.016	0.016	0.000	0.000	0.000	0.000
107	A	164	ILE	0	-0.012	0.007	29.873	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	165	GLY	0	0.018	0.019	32.894	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	166	LEU	0	-0.038	-0.025	36.306	0.008	0.008	0.000	0.000	0.000	0.000
110	A	167	TYR	0	-0.026	-0.032	34.265	0.009	0.009	0.000	0.000	0.000	0.000
111	A	168	LYS	1	0.910	0.945	35.421	0.097	0.097	0.000	0.000	0.000	0.000
112	A	169	GLY	0	0.029	0.027	35.757	0.005	0.005	0.000	0.000	0.000	0.000
113	A	170	THR	0	-0.037	-0.014	33.948	0.000	0.000	0.000	0.000	0.000	0.000
114	A	171	VAL	0	0.000	0.008	28.535	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	172	GLU	-1	-0.788	-0.878	31.308	-0.099	-0.099	0.000	0.000	0.000	0.000
116	A	173	LEU	0	0.015	0.007	25.203	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	174	THR	0	-0.018	-0.012	28.974	0.011	0.011	0.000	0.000	0.000	0.000
118	A	175	MET	0	-0.042	-0.007	22.906	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	176	THR	0	-0.009	-0.018	24.149	0.024	0.024	0.000	0.000	0.000	0.000
120	A	177	ILE	0	0.005	0.005	17.023	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	178	TYR	0	-0.011	-0.011	19.954	0.025	0.025	0.000	0.000	0.000	0.000
122	A	179	ASP	-1	-0.791	-0.887	16.741	-0.186	-0.186	0.000	0.000	0.000	0.000
123	A	180	ASP	-1	-0.753	-0.832	18.138	-0.195	-0.195	0.000	0.000	0.000	0.000
124	A	181	GLU	-1	-0.934	-0.973	18.866	-0.097	-0.097	0.000	0.000	0.000	0.000
125	A	182	SER	0	-0.065	-0.066	19.980	0.004	0.004	0.000	0.000	0.000	0.000
126	A	183	LEU	0	-0.037	-0.015	19.803	0.009	0.009	0.000	0.000	0.000	0.000
127	A	184	GLU	-1	-0.873	-0.916	20.817	-0.159	-0.159	0.000	0.000	0.000	0.000
128	A	185	ALA	0	0.017	0.003	21.356	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	186	ALA	0	0.009	0.009	19.569	0.013	0.013	0.000	0.000	0.000	0.000
130	A	187	PRO	0	0.014	0.024	20.124	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	188	MET	0	-0.015	0.000	15.067	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	189	ILE	0	-0.004	-0.010	15.179	0.029	0.029	0.000	0.000	0.000	0.000
133	A	190	TRP	0	-0.001	-0.049	11.986	0.058	0.058	0.000	0.000	0.000	0.000
134	A	191	ASP	-1	-0.839	-0.913	18.203	-0.377	-0.377	0.000	0.000	0.000	0.000
135	A	192	HIS	0	-0.019	0.000	20.951	0.042	0.042	0.000	0.000	0.000	0.000
136	A	193	PHE	0	-0.020	0.009	19.109	0.015	0.015	0.000	0.000	0.000	0.000
137	A	194	ASN	0	0.040	0.018	23.068	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	195	SER	0	0.005	-0.012	23.365	0.005	0.005	0.000	0.000	0.000	0.000
139	A	196	SER	0	0.024	0.006	19.124	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	197	LYS	1	0.891	0.967	20.135	0.227	0.227	0.000	0.000	0.000	0.000
141	A	198	PHE	0	0.014	0.010	22.488	0.018	0.018	0.000	0.000	0.000	0.000
142	A	199	SER	0	0.023	-0.017	19.389	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	200	ASP	-1	-0.768	-0.863	19.103	-0.387	-0.387	0.000	0.000	0.000	0.000
144	A	201	PHE	0	0.001	0.005	16.509	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	202	ARG	1	0.865	0.913	11.673	0.927	0.927	0.000	0.000	0.000	0.000
146	A	203	GLU	-1	-0.934	-0.958	16.690	-0.387	-0.387	0.000	0.000	0.000	0.000
147	A	204	LYS	1	0.842	0.892	19.380	0.337	0.337	0.000	0.000	0.000	0.000
148	A	205	ALA	0	0.052	0.027	15.669	0.017	0.017	0.000	0.000	0.000	0.000
149	A	206	LEU	0	-0.015	0.003	14.627	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	207	MET	0	-0.036	-0.010	17.072	0.038	0.038	0.000	0.000	0.000	0.000
151	A	208	PHE	0	0.018	0.006	18.563	0.048	0.048	0.000	0.000	0.000	0.000
152	A	209	GLY	0	-0.016	0.011	16.484	0.016	0.016	0.000	0.000	0.000	0.000
153	A	210	LEU	0	-0.045	-0.025	12.901	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	211	ILE	0	0.025	0.021	9.410	0.142	0.142	0.000	0.000	0.000	0.000
155	A	212	VAL	0	0.007	0.011	9.544	-0.343	-0.343	0.000	0.000	0.000	0.000
156	A	213	GLU	-1	-0.788	-0.874	8.244	-1.526	-1.526	0.000	0.000	0.000	0.000
157	A	214	LYS	1	0.885	0.946	11.164	0.524	0.524	0.000	0.000	0.000	0.000
158	A	215	LYS	1	0.909	0.970	9.642	0.737	0.737	0.000	0.000	0.000	0.000
159	A	216	ALA	0	0.053	0.015	12.620	0.061	0.061	0.000	0.000	0.000	0.000
160	A	217	SER	0	-0.004	-0.010	13.967	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	218	GLY	0	0.001	0.013	16.321	0.004	0.004	0.000	0.000	0.000	0.000
162	A	219	ALA	0	-0.009	-0.019	14.334	-0.084	-0.084	0.000	0.000	0.000	0.000
163	A	220	TRP	0	0.000	-0.021	12.857	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	221	VAL	0	-0.041	-0.008	6.768	0.036	0.036	0.000	0.000	0.000	0.000
165	A	222	LEU	0	0.019	0.006	8.996	0.008	0.008	0.000	0.000	0.000	0.000
166	A	223	ASP	-1	-0.853	-0.889	4.498	-6.130	-6.080	-0.001	-0.010	-0.038	0.000
167	A	224	SER	0	0.022	-0.028	5.368	-0.234	-0.234	0.000	0.000	0.000	0.000
168	A	225	VAL	0	0.013	0.011	7.858	0.233	0.233	0.000	0.000	0.000	0.000
169	A	226	SER	0	-0.023	-0.014	10.811	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	227	HIS	0	0.019	0.017	12.778	0.057	0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:GLN)