FMO DATABASE

FMODB ID: 9GK72

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	OptHSide
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	-1834930.447151
FMO2-HF: Nuclear repulsion	1765825.456814
FMO2-HF: Total energy	-69104.990337
FMO2-MP2: Total energy	-69304.475491

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.
-7.632	-3.254	1.876	-1.976	-4.277	0.004

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 : 0.009 / q_NPA : -0.003

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	0.914	0.970	2.499	-3.909	-1.769	0.642	-1.078	-1.704	0.004
4	A	61	TYR	0	0.053	0.010	6.239	-0.029	-0.029	0.000	0.000	0.000	0.000
5	A	62	GLU	-1	-0.784	-0.841	9.120	0.273	0.273	0.000	0.000	0.000	0.000
6	A	63	LYS	1	0.779	0.897	11.986	0.000	0.000	0.000	0.000	0.000	0.000
7	A	64	PHE	0	-0.013	-0.018	15.167	0.038	0.038	0.000	0.000	0.000	0.000
8	A	65	PHE	0	0.059	0.030	18.353	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	66	PHE	0	-0.023	-0.041	20.961	0.007	0.007	0.000	0.000	0.000	0.000
10	A	67	THR	0	0.015	-0.007	22.918	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	68	VAL	0	-0.018	-0.002	24.107	0.007	0.007	0.000	0.000	0.000	0.000
12	A	69	LYS	1	0.978	0.999	26.936	0.026	0.026	0.000	0.000	0.000	0.000
13	A	70	MET	0	-0.078	-0.031	26.586	0.002	0.002	0.000	0.000	0.000	0.000
14	A	71	THR	0	-0.015	-0.011	31.081	0.000	0.000	0.000	0.000	0.000	0.000
15	A	72	VAL	0	-0.032	-0.013	31.690	0.001	0.001	0.000	0.000	0.000	0.000
16	A	73	ARG	1	0.844	0.913	34.613	0.030	0.030	0.000	0.000	0.000	0.000
17	A	74	SER	0	0.015	-0.008	36.900	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	75	ASN	0	0.046	0.032	38.585	0.000	0.000	0.000	0.000	0.000	0.000
19	A	76	ARG	1	0.859	0.920	40.217	0.064	0.064	0.000	0.000	0.000	0.000
20	A	77	PRO	0	0.038	0.015	39.336	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	78	PHE	0	-0.015	0.002	34.033	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	79	ARG	1	0.939	0.972	36.580	0.090	0.090	0.000	0.000	0.000	0.000
23	A	80	THR	0	-0.043	-0.040	32.375	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	81	TYR	0	0.029	-0.012	25.121	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	82	SER	0	0.069	0.034	27.929	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	83	ASP	-1	-0.790	-0.860	28.856	-0.119	-0.119	0.000	0.000	0.000	0.000
27	A	84	VAL	0	-0.017	-0.001	29.493	0.006	0.006	0.000	0.000	0.000	0.000
28	A	85	ALA	0	0.002	0.005	24.983	0.006	0.006	0.000	0.000	0.000	0.000
29	A	86	ALA	0	0.028	0.021	26.201	0.002	0.002	0.000	0.000	0.000	0.000
30	A	87	ALA	0	-0.014	0.002	27.683	0.008	0.008	0.000	0.000	0.000	0.000
31	A	88	VAL	0	0.023	-0.006	25.933	0.009	0.009	0.000	0.000	0.000	0.000
32	A	89	SER	0	-0.030	-0.013	23.193	0.013	0.013	0.000	0.000	0.000	0.000
33	A	90	HIS	0	-0.030	-0.019	24.150	0.011	0.011	0.000	0.000	0.000	0.000
34	A	91	TRP	0	-0.024	-0.023	20.264	0.027	0.027	0.000	0.000	0.000	0.000
35	A	92	ASP	-1	-0.790	-0.861	20.270	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	93	HIS	0	0.092	0.047	23.295	0.016	0.016	0.000	0.000	0.000	0.000
37	A	94	MET	0	-0.026	-0.013	25.676	0.006	0.006	0.000	0.000	0.000	0.000
38	A	95	TYR	0	-0.058	-0.046	19.724	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	96	ILE	0	-0.001	-0.007	23.809	0.013	0.013	0.000	0.000	0.000	0.000
40	A	97	GLY	0	0.053	0.040	23.026	0.006	0.006	0.000	0.000	0.000	0.000
41	A	98	MET	0	-0.003	-0.016	19.163	0.028	0.028	0.000	0.000	0.000	0.000
42	A	99	ALA	0	0.009	0.009	16.657	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	100	GLY	0	0.002	-0.004	13.931	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	101	LYS	1	0.894	0.951	14.027	-0.131	-0.131	0.000	0.000	0.000	0.000
45	A	102	ARG	1	0.818	0.918	16.317	-0.078	-0.078	0.000	0.000	0.000	0.000
46	A	103	PRO	0	0.037	0.010	12.072	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	104	PHE	0	0.038	0.017	11.269	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	105	TYR	0	-0.041	-0.059	16.140	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	106	LYS	1	0.800	0.902	16.144	0.137	0.137	0.000	0.000	0.000	0.000
50	A	107	ILE	0	-0.003	0.012	14.483	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	108	LEU	0	0.012	0.012	18.243	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	109	ALA	0	0.033	0.022	21.407	0.005	0.005	0.000	0.000	0.000	0.000
53	A	110	PHE	0	0.019	0.018	18.814	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	111	LEU	0	0.009	0.006	21.767	0.004	0.004	0.000	0.000	0.000	0.000
55	A	112	GLY	0	0.030	0.002	23.404	0.008	0.008	0.000	0.000	0.000	0.000
56	A	113	SER	0	-0.026	-0.032	25.115	0.002	0.002	0.000	0.000	0.000	0.000
57	A	114	SER	0	-0.060	-0.029	24.705	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	115	ASN	0	-0.073	-0.044	26.688	0.007	0.007	0.000	0.000	0.000	0.000
59	A	116	LEU	0	-0.028	0.005	29.886	0.011	0.011	0.000	0.000	0.000	0.000
60	A	117	LYS	1	0.859	0.930	32.277	0.095	0.095	0.000	0.000	0.000	0.000
61	A	118	ALA	0	0.002	0.008	35.939	0.004	0.004	0.000	0.000	0.000	0.000
62	A	119	THR	0	0.011	-0.005	38.958	0.001	0.001	0.000	0.000	0.000	0.000
63	A	120	PRO	0	-0.008	-0.022	41.221	0.000	0.000	0.000	0.000	0.000	0.000
64	A	121	ALA	0	-0.055	-0.026	44.298	0.002	0.002	0.000	0.000	0.000	0.000
65	A	122	VAL	0	-0.006	0.041	42.359	0.002	0.002	0.000	0.000	0.000	0.000
66	A	123	LEU	0	0.050	0.027	45.505	0.000	0.000	0.000	0.000	0.000	0.000
67	A	124	ALA	0	0.007	-0.013	45.742	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	125	ASP	-1	-0.850	-0.926	46.245	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	126	GLN	0	-0.060	-0.047	45.142	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	127	GLY	0	-0.003	-0.010	43.904	0.000	0.000	0.000	0.000	0.000	0.000
71	A	128	GLN	0	-0.014	0.002	44.209	0.001	0.001	0.000	0.000	0.000	0.000
72	A	129	PRO	0	-0.009	0.019	40.385	0.000	0.000	0.000	0.000	0.000	0.000
73	A	130	GLU	-1	-0.768	-0.868	38.888	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	131	TYR	0	-0.019	-0.012	34.961	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	132	HIS	0	-0.044	-0.037	34.489	0.004	0.004	0.000	0.000	0.000	0.000
76	A	133	ALA	0	0.022	0.008	30.008	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	134	HIS	0	0.025	0.011	30.754	0.005	0.005	0.000	0.000	0.000	0.000
78	A	135	CSO	0	-0.025	-0.005	26.549	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	136	GLU	-1	-0.879	-0.936	26.703	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	137	GLY	0	0.009	0.015	25.462	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	138	ARG	1	0.809	0.899	21.547	0.060	0.060	0.000	0.000	0.000	0.000
82	A	139	ALA	0	-0.046	-0.023	18.821	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	140	TYR	0	0.035	0.021	13.652	0.019	0.019	0.000	0.000	0.000	0.000
84	A	141	LEU	0	-0.011	-0.005	11.276	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	142	PRO	0	-0.042	-0.012	9.680	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	143	HIS	0	-0.023	-0.020	7.155	-0.196	-0.196	0.000	0.000	0.000	0.000
87	A	144	ARG	1	0.779	0.848	2.258	2.017	3.225	1.213	-0.663	-1.758	0.001
88	A	145	MET	0	0.036	0.025	3.781	0.106	0.769	0.021	-0.177	-0.507	-0.001
89	A	146	GLY	0	-0.005	0.007	3.732	0.986	1.361	0.002	-0.050	-0.327	0.000
90	A	147	LYS	1	0.906	0.939	4.564	-1.847	-1.870	-0.001	-0.007	0.031	0.000
91	A	148	THR	0	0.030	-0.010	7.549	0.153	0.153	0.000	0.000	0.000	0.000
92	A	149	PRO	0	-0.082	-0.038	10.528	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	150	PRO	0	0.038	0.025	13.825	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	151	MET	0	-0.062	-0.023	14.652	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	152	LEU	0	0.057	0.023	18.434	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	153	ASN	0	0.017	0.002	22.203	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	154	VAL	0	-0.007	-0.005	24.310	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	155	PRO	0	-0.017	-0.005	25.031	0.002	0.002	0.000	0.000	0.000	0.000
99	A	156	GLU	-1	-0.780	-0.850	22.621	0.116	0.116	0.000	0.000	0.000	0.000
100	A	157	HIS	0	0.031	0.009	26.777	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	158	PHE	0	-0.022	-0.009	23.649	0.005	0.005	0.000	0.000	0.000	0.000
102	A	159	ARG	1	0.853	0.914	28.771	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	160	ARG	1	0.845	0.923	27.938	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	161	PRO	0	0.035	0.014	31.579	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	162	PHE	0	0.034	0.010	31.197	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	163	ASN	0	-0.012	-0.031	32.548	0.005	0.005	0.000	0.000	0.000	0.000
107	A	164	ILE	0	-0.015	-0.003	30.315	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	165	GLY	0	0.037	0.033	33.213	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	166	LEU	0	-0.063	-0.028	36.476	0.007	0.007	0.000	0.000	0.000	0.000
110	A	167	TYR	0	-0.046	-0.044	34.924	0.006	0.006	0.000	0.000	0.000	0.000
111	A	168	LYS	1	0.959	0.980	35.948	0.047	0.047	0.000	0.000	0.000	0.000
112	A	169	GLY	0	0.016	0.009	36.020	0.001	0.001	0.000	0.000	0.000	0.000
113	A	170	THR	0	-0.020	-0.010	34.142	0.002	0.002	0.000	0.000	0.000	0.000
114	A	171	VAL	0	-0.007	0.007	28.871	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	172	GLU	-1	-0.801	-0.882	31.844	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	173	LEU	0	0.028	0.007	25.696	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	174	THR	0	0.004	0.005	28.879	0.009	0.009	0.000	0.000	0.000	0.000
118	A	175	MET	0	-0.070	-0.035	23.339	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	176	THR	0	-0.014	-0.012	24.196	0.019	0.019	0.000	0.000	0.000	0.000
120	A	177	ILE	0	0.031	0.012	16.953	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	178	TYR	0	-0.014	-0.004	19.779	0.029	0.029	0.000	0.000	0.000	0.000
122	A	179	ASP	-1	-0.782	-0.888	16.406	0.168	0.168	0.000	0.000	0.000	0.000
123	A	180	ASP	-1	-0.762	-0.845	17.803	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	181	GLU	-1	-0.904	-0.956	17.946	0.109	0.109	0.000	0.000	0.000	0.000
125	A	182	SER	0	-0.032	-0.056	19.622	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	183	LEU	0	-0.081	-0.038	19.219	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	184	GLU	-1	-0.857	-0.918	20.227	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	185	ALA	0	0.009	0.003	21.334	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	186	ALA	0	0.016	0.011	19.069	0.011	0.011	0.000	0.000	0.000	0.000
130	A	187	PRO	0	0.011	0.022	19.521	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	188	MET	0	-0.008	0.007	15.329	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	189	ILE	0	0.030	0.017	15.574	0.005	0.005	0.000	0.000	0.000	0.000
133	A	190	TRP	0	-0.013	-0.051	12.464	0.039	0.039	0.000	0.000	0.000	0.000
134	A	191	ASP	-1	-0.857	-0.930	18.265	-0.251	-0.251	0.000	0.000	0.000	0.000
135	A	192	HIS	0	-0.015	0.002	21.331	0.015	0.015	0.000	0.000	0.000	0.000
136	A	193	PHE	0	-0.038	-0.008	19.336	0.010	0.010	0.000	0.000	0.000	0.000
137	A	194	ASN	0	0.054	0.028	23.086	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	195	SER	0	-0.016	-0.025	23.871	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	196	SER	0	0.021	0.012	19.308	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	197	LYS	1	0.910	0.975	20.489	0.161	0.161	0.000	0.000	0.000	0.000
141	A	198	PHE	0	0.021	0.007	22.708	0.011	0.011	0.000	0.000	0.000	0.000
142	A	199	SER	0	0.037	-0.009	19.799	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	200	ASP	-1	-0.781	-0.866	19.554	-0.326	-0.326	0.000	0.000	0.000	0.000
144	A	201	PHE	0	0.004	0.010	16.920	0.008	0.008	0.000	0.000	0.000	0.000
145	A	202	ARG	1	0.946	0.964	13.330	0.758	0.758	0.000	0.000	0.000	0.000
146	A	203	GLU	-1	-0.936	-0.963	17.621	-0.304	-0.304	0.000	0.000	0.000	0.000
147	A	204	LYS	1	0.849	0.900	20.278	0.283	0.283	0.000	0.000	0.000	0.000
148	A	205	ALA	0	0.024	0.018	16.363	0.022	0.022	0.000	0.000	0.000	0.000
149	A	206	LEU	0	0.024	0.019	15.449	0.010	0.010	0.000	0.000	0.000	0.000
150	A	207	MET	0	-0.039	-0.006	17.900	0.038	0.038	0.000	0.000	0.000	0.000
151	A	208	PHE	0	0.005	-0.006	19.319	0.041	0.041	0.000	0.000	0.000	0.000
152	A	209	GLY	0	-0.017	0.004	16.907	0.032	0.032	0.000	0.000	0.000	0.000
153	A	210	LEU	0	-0.058	-0.029	13.790	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	211	ILE	0	0.034	0.029	10.347	0.068	0.068	0.000	0.000	0.000	0.000
155	A	212	VAL	0	-0.006	0.003	10.426	-0.193	-0.193	0.000	0.000	0.000	0.000
156	A	213	GLU	-1	-0.849	-0.928	8.199	-2.048	-2.048	0.000	0.000	0.000	0.000
157	A	214	LYS	1	0.878	0.942	11.685	0.464	0.464	0.000	0.000	0.000	0.000
158	A	215	LYS	1	0.928	0.977	9.182	0.573	0.573	0.000	0.000	0.000	0.000
159	A	216	ALA	0	0.030	0.013	11.855	0.071	0.071	0.000	0.000	0.000	0.000
160	A	217	SER	0	0.000	-0.007	13.942	0.020	0.020	0.000	0.000	0.000	0.000
161	A	218	GLY	0	-0.007	0.005	16.688	0.019	0.019	0.000	0.000	0.000	0.000
162	A	219	ALA	0	0.024	0.001	14.001	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	220	TRP	0	-0.045	-0.034	13.271	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	221	VAL	0	-0.037	-0.014	6.774	0.057	0.057	0.000	0.000	0.000	0.000
165	A	222	LEU	0	0.003	-0.012	9.657	-0.096	-0.096	0.000	0.000	0.000	0.000
166	A	223	ASP	-1	-0.862	-0.895	5.077	-4.525	-4.510	-0.001	-0.001	-0.012	0.000
167	A	224	SER	0	0.005	-0.024	6.100	0.000	0.000	0.000	0.000	0.000	0.000
168	A	225	VAL	0	-0.003	0.003	8.398	0.075	0.075	0.000	0.000	0.000	0.000
169	A	226	SER	0	0.014	-0.003	10.961	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	227	HIS	0	0.000	0.004	13.242	0.022	0.022	0.000	0.000	0.000	0.000

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