FMO DATABASE

FMODB ID: QV5MY

Calculation Name: 4O8L-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 4O8L

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DPM3

Base Structure: X-ray

Registration Date: 2023-09-23

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1453532.469861
FMO2-HF: Nuclear repulsion	1386145.653603
FMO2-HF: Total energy	-67386.816258
FMO2-MP2: Total energy	-67580.906762

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:80:HIS)

Summations of interaction energy for fragment #1(A:80:HIS)

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.
-1.675	1.158	2.928	-1.769	-3.993	0.009

Interaction energy analysis for fragmet #1(A:80:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.024

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	82	VAL	0	0.017	0.016	2.549	1.158	3.802	2.929	-1.735	-3.838	0.009
4	A	83	LEU	0	0.045	0.021	5.034	-2.003	-1.814	-0.001	-0.034	-0.155	0.000
5	A	84	THR	0	0.031	0.003	7.644	-0.308	-0.308	0.000	0.000	0.000	0.000
6	A	85	SER	0	-0.034	0.003	6.174	-0.521	-0.521	0.000	0.000	0.000	0.000
7	A	86	GLN	0	0.044	0.010	8.287	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	87	TRP	0	-0.013	-0.022	10.885	0.073	0.073	0.000	0.000	0.000	0.000
9	A	88	ASP	-1	-0.887	-0.948	10.828	-0.196	-0.196	0.000	0.000	0.000	0.000
10	A	89	ALA	0	-0.071	-0.019	11.996	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	90	GLN	0	-0.070	-0.029	13.875	0.028	0.028	0.000	0.000	0.000	0.000
12	A	91	LYS	1	0.926	0.953	17.139	0.254	0.254	0.000	0.000	0.000	0.000
13	A	92	LEU	0	0.000	0.010	20.485	0.015	0.015	0.000	0.000	0.000	0.000
14	A	93	PRO	0	0.020	0.001	18.990	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	94	VAL	0	0.003	0.019	16.007	0.012	0.012	0.000	0.000	0.000	0.000
16	A	95	ILE	0	-0.082	-0.056	17.158	0.045	0.045	0.000	0.000	0.000	0.000
17	A	96	GLY	0	-0.005	-0.011	16.755	0.062	0.062	0.000	0.000	0.000	0.000
18	A	97	GLY	0	-0.018	0.010	15.982	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	98	ILE	0	0.006	-0.007	17.015	0.059	0.059	0.000	0.000	0.000	0.000
20	A	99	ALA	0	0.007	0.003	16.331	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	100	ILE	0	0.015	-0.006	18.450	0.038	0.038	0.000	0.000	0.000	0.000
22	A	101	PRO	0	0.022	0.000	17.172	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	102	GLU	-1	-0.852	-0.923	19.498	0.187	0.187	0.000	0.000	0.000	0.000
24	A	103	LEU	0	-0.044	-0.021	22.876	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	104	GLU	-1	-0.922	-0.948	20.150	-0.089	-0.089	0.000	0.000	0.000	0.000
26	A	105	MET	0	-0.010	0.022	20.906	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	106	ASN	0	-0.022	-0.019	14.215	0.155	0.155	0.000	0.000	0.000	0.000
28	A	107	LEU	0	-0.004	0.007	18.115	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	108	PRO	0	0.022	0.024	17.058	0.092	0.092	0.000	0.000	0.000	0.000
30	A	109	ILE	0	-0.007	-0.003	18.667	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	110	PHE	0	0.030	0.000	19.770	0.020	0.020	0.000	0.000	0.000	0.000
32	A	111	LYS	1	0.946	0.955	22.775	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	112	GLY	0	-0.020	-0.018	25.462	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	113	LEU	0	-0.041	-0.020	28.272	0.003	0.003	0.000	0.000	0.000	0.000
35	A	114	ASP	-1	-0.763	-0.858	28.935	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	115	ASN	0	0.044	0.018	31.049	0.004	0.004	0.000	0.000	0.000	0.000
37	A	116	VAL	0	-0.044	-0.032	26.805	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	117	ASN	0	0.001	-0.024	25.191	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	118	LEU	0	0.000	0.006	24.894	0.000	0.000	0.000	0.000	0.000	0.000
40	A	119	PHE	0	-0.032	-0.016	26.338	0.001	0.001	0.000	0.000	0.000	0.000
41	A	120	TYR	0	-0.044	-0.013	20.834	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	121	GLY	0	0.009	-0.007	20.956	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	122	ALA	0	-0.015	0.026	22.613	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	123	GLY	0	0.062	0.048	23.890	0.010	0.010	0.000	0.000	0.000	0.000
45	A	124	THR	0	0.026	0.008	24.819	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	125	MET	0	0.015	0.016	27.445	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	126	LYS	1	0.811	0.905	30.604	-0.172	-0.172	0.000	0.000	0.000	0.000
48	A	127	ARG	1	0.866	0.915	30.100	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	128	GLU	-1	-0.893	-0.950	29.142	0.162	0.162	0.000	0.000	0.000	0.000
50	A	129	GLN	0	-0.033	0.015	27.555	0.004	0.004	0.000	0.000	0.000	0.000
51	A	130	VAL	0	0.055	0.029	24.838	0.012	0.012	0.000	0.000	0.000	0.000
52	A	131	MET	0	-0.039	-0.014	19.381	0.012	0.012	0.000	0.000	0.000	0.000
53	A	132	GLY	0	0.001	-0.002	23.982	0.022	0.022	0.000	0.000	0.000	0.000
54	A	133	GLU	-1	-0.952	-0.964	25.467	0.299	0.299	0.000	0.000	0.000	0.000
55	A	134	GLY	0	-0.031	-0.010	28.771	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	135	ASN	0	-0.040	-0.026	30.661	0.014	0.014	0.000	0.000	0.000	0.000
57	A	136	TYR	0	0.058	0.032	23.305	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	137	SER	0	-0.003	-0.016	28.384	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	138	LEU	0	0.013	-0.002	23.475	0.003	0.003	0.000	0.000	0.000	0.000
60	A	139	ALA	0	0.020	0.006	27.834	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	140	SER	0	0.036	-0.015	26.052	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	141	HIS	0	0.040	0.039	28.463	0.011	0.011	0.000	0.000	0.000	0.000
63	A	142	HIS	0	-0.002	0.000	29.245	0.011	0.011	0.000	0.000	0.000	0.000
64	A	143	ILE	0	-0.019	-0.012	28.248	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	144	PHE	0	0.014	-0.005	31.379	0.001	0.001	0.000	0.000	0.000	0.000
66	A	145	GLY	0	-0.007	-0.009	33.764	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	146	VAL	0	0.000	0.014	29.372	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	147	ASP	-1	-0.866	-0.937	29.064	-0.151	-0.151	0.000	0.000	0.000	0.000
69	A	148	ASN	0	-0.052	-0.042	25.646	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	149	ALA	0	0.040	0.030	26.906	0.002	0.002	0.000	0.000	0.000	0.000
71	A	150	ASN	0	0.016	-0.012	28.771	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	151	LYS	1	0.875	0.921	23.733	0.093	0.093	0.000	0.000	0.000	0.000
73	A	152	MET	0	-0.021	0.013	24.067	0.011	0.011	0.000	0.000	0.000	0.000
74	A	153	LEU	0	0.017	0.014	23.255	0.020	0.020	0.000	0.000	0.000	0.000
75	A	154	PHE	0	0.055	0.000	24.664	0.023	0.023	0.000	0.000	0.000	0.000
76	A	155	SER	0	0.006	0.014	27.555	0.015	0.015	0.000	0.000	0.000	0.000
77	A	156	PRO	0	0.008	0.016	24.648	0.007	0.007	0.000	0.000	0.000	0.000
78	A	157	LEU	0	-0.020	-0.007	26.874	0.016	0.016	0.000	0.000	0.000	0.000
79	A	158	ASP	-1	-0.876	-0.907	29.386	0.025	0.025	0.000	0.000	0.000	0.000
80	A	159	ASN	0	-0.061	-0.051	29.728	0.004	0.004	0.000	0.000	0.000	0.000
81	A	160	ALA	0	0.001	0.006	29.205	0.010	0.010	0.000	0.000	0.000	0.000
82	A	161	LYS	1	0.917	0.944	29.738	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	162	ASN	0	0.012	-0.013	30.181	0.014	0.014	0.000	0.000	0.000	0.000
84	A	163	GLY	0	-0.005	0.004	29.972	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	164	MET	0	-0.024	0.024	25.964	0.018	0.018	0.000	0.000	0.000	0.000
86	A	165	LYS	1	0.800	0.891	22.291	-0.280	-0.280	0.000	0.000	0.000	0.000
87	A	166	ILE	0	-0.002	-0.004	22.217	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	167	TYR	0	-0.025	-0.014	17.601	0.047	0.047	0.000	0.000	0.000	0.000
89	A	168	LEU	0	0.013	0.010	18.922	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	169	THR	0	0.006	-0.007	13.290	0.143	0.143	0.000	0.000	0.000	0.000
91	A	170	ASP	-1	-0.714	-0.841	16.303	0.708	0.708	0.000	0.000	0.000	0.000
92	A	171	LYS	1	0.895	0.936	10.775	-0.708	-0.708	0.000	0.000	0.000	0.000
93	A	172	ASN	0	-0.076	-0.019	11.635	0.332	0.332	0.000	0.000	0.000	0.000
94	A	173	LYS	1	0.948	0.976	14.131	-0.550	-0.550	0.000	0.000	0.000	0.000
95	A	174	VAL	0	-0.003	-0.008	13.913	0.017	0.017	0.000	0.000	0.000	0.000
96	A	175	TYR	0	-0.074	-0.056	16.869	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	176	ALA	0	0.013	0.005	20.498	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	177	TYR	0	0.003	0.003	22.014	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	178	GLU	-1	-0.835	-0.908	24.732	0.264	0.264	0.000	0.000	0.000	0.000
100	A	179	ILE	0	-0.035	-0.002	27.292	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	180	ARG	1	0.888	0.932	29.727	-0.161	-0.161	0.000	0.000	0.000	0.000
102	A	181	GLU	-1	-0.843	-0.912	33.286	0.108	0.108	0.000	0.000	0.000	0.000
103	A	182	VAL	0	0.029	0.016	32.730	0.005	0.005	0.000	0.000	0.000	0.000
104	A	183	LYS	1	0.871	0.936	35.399	-0.103	-0.103	0.000	0.000	0.000	0.000
105	A	184	ARG	1	0.852	0.910	35.334	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	185	VAL	0	-0.025	-0.018	39.422	0.000	0.000	0.000	0.000	0.000	0.000
107	A	186	THR	0	0.000	0.000	41.535	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	187	PRO	0	0.004	0.005	41.142	0.003	0.003	0.000	0.000	0.000	0.000
109	A	188	ASP	-1	-0.904	-0.940	43.571	0.036	0.036	0.000	0.000	0.000	0.000
110	A	189	ARG	1	0.745	0.822	46.170	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	190	VAL	0	-0.019	-0.012	46.779	0.002	0.002	0.000	0.000	0.000	0.000
112	A	191	ASP	-1	-0.932	-0.964	49.308	0.013	0.013	0.000	0.000	0.000	0.000
113	A	192	GLU	-1	-0.826	-0.936	49.695	0.005	0.005	0.000	0.000	0.000	0.000
114	A	193	VAL	0	-0.076	-0.053	51.411	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	194	ASP	-1	-0.800	-0.833	54.323	0.007	0.007	0.000	0.000	0.000	0.000
116	A	195	ASP	-1	-0.930	-0.954	57.531	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	196	ARG	1	0.815	0.878	60.783	0.005	0.005	0.000	0.000	0.000	0.000
118	A	197	ASP	-1	-0.907	-0.957	63.473	0.001	0.001	0.000	0.000	0.000	0.000
119	A	198	GLY	0	-0.051	-0.022	67.126	0.000	0.000	0.000	0.000	0.000	0.000
120	A	199	VAL	0	-0.065	-0.032	63.414	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	200	ASN	0	0.000	0.013	63.702	0.000	0.000	0.000	0.000	0.000	0.000
122	A	201	GLU	-1	-0.779	-0.883	58.687	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	202	ILE	0	-0.022	-0.004	54.931	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	203	THR	0	0.048	0.021	52.005	0.002	0.002	0.000	0.000	0.000	0.000
125	A	204	LEU	0	-0.053	-0.012	49.421	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	205	VAL	0	0.040	0.005	45.846	0.002	0.002	0.000	0.000	0.000	0.000
127	A	206	THR	0	0.000	0.016	41.902	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	207	CYS	0	-0.031	-0.021	40.273	0.003	0.003	0.000	0.000	0.000	0.000
129	A	208	GLU	-1	-0.910	-0.957	36.815	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	209	ASP	-1	-0.871	-0.940	36.033	0.029	0.029	0.000	0.000	0.000	0.000
131	A	210	LEU	0	0.019	0.000	37.678	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	211	ALA	0	-0.066	-0.022	36.060	0.003	0.003	0.000	0.000	0.000	0.000
133	A	212	ALA	0	-0.069	-0.042	32.848	0.005	0.005	0.000	0.000	0.000	0.000
134	A	213	THR	0	-0.044	-0.026	34.711	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	214	GLU	-1	-0.948	-0.961	36.871	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	215	ARG	1	0.961	0.984	40.207	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	216	ILE	0	-0.013	0.002	42.591	0.002	0.002	0.000	0.000	0.000	0.000
138	A	217	ILE	0	-0.008	-0.010	45.661	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	218	VAL	0	-0.044	-0.017	49.058	0.000	0.000	0.000	0.000	0.000	0.000
140	A	219	LYS	1	0.865	0.914	51.825	0.005	0.005	0.000	0.000	0.000	0.000
141	A	220	GLY	0	-0.016	-0.003	55.421	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	221	ASP	-1	-0.813	-0.891	58.485	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	222	LEU	0	-0.020	-0.008	62.152	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	223	LYS	1	0.771	0.874	63.390	0.017	0.017	0.000	0.000	0.000	0.000
145	A	224	GLU	-1	-0.810	-0.901	65.552	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	225	THR	0	-0.029	-0.020	65.669	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	226	LYS	1	0.833	0.913	66.699	0.027	0.027	0.000	0.000	0.000	0.000
148	A	227	ASP	-1	-0.869	-0.929	67.092	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	228	TYR	0	0.006	-0.016	60.653	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	229	SER	0	-0.003	-0.016	65.720	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	230	GLN	0	-0.040	-0.004	68.509	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	231	THR	0	-0.044	-0.012	62.938	0.001	0.001	0.000	0.000	0.000	0.000
153	A	232	SER	0	0.021	0.012	64.651	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	233	ASP	-1	-0.807	-0.925	63.862	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	234	GLU	-1	-0.961	-0.963	59.253	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	235	ILE	0	0.012	-0.003	59.611	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	236	LEU	0	0.022	0.023	59.090	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	237	THR	0	-0.013	-0.011	56.941	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	238	ALA	0	-0.026	-0.008	55.411	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	239	PHE	0	-0.018	-0.021	54.287	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	240	ASN	0	-0.102	-0.049	54.628	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	241	GLN	0	-0.058	-0.011	50.813	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	242	PRO	0	-0.008	-0.014	46.979	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	243	TYR	0	0.033	0.021	46.217	0.001	0.001	0.000	0.000	0.000	0.000
165	A	244	LYS	1	0.861	0.925	42.444	0.075	0.075	0.000	0.000	0.000	0.000
166	A	245	GLN	0	0.013	0.008	41.170	0.007	0.007	0.000	0.000	0.000	0.000
167	A	246	PHE	0	0.003	0.013	31.911	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	247	TYR	0	0.034	0.016	33.254	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:80:HIS)