FMO DATABASE

FMODB ID: KGQ83

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1455575.667953
FMO2-HF: Nuclear repulsion	1388188.44154
FMO2-HF: Total energy	-67387.226413
FMO2-MP2: Total energy	-67581.495357

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.
-1.292	1.926	2.118	-1.709	-3.625	0.007

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 : 0.011 / q_NPA : -0.014

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	0.002	0.005	2.443	0.883	3.846	2.117	-1.659	-3.420	0.007
4	A	83	LEU	0	0.045	0.034	4.780	-1.618	-1.363	0.001	-0.050	-0.205	0.000
5	A	84	THR	0	-0.019	-0.024	7.618	-0.319	-0.319	0.000	0.000	0.000	0.000
6	A	85	SER	0	-0.016	0.001	6.119	-0.300	-0.300	0.000	0.000	0.000	0.000
7	A	86	GLN	0	0.018	0.006	8.255	0.115	0.115	0.000	0.000	0.000	0.000
8	A	87	TRP	0	-0.028	-0.025	11.151	0.144	0.144	0.000	0.000	0.000	0.000
9	A	88	ASP	-1	-0.833	-0.934	10.542	-0.546	-0.546	0.000	0.000	0.000	0.000
10	A	89	ALA	0	-0.040	-0.005	12.047	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	90	GLN	0	-0.067	-0.030	13.890	0.077	0.077	0.000	0.000	0.000	0.000
12	A	91	LYS	1	0.905	0.942	17.252	0.355	0.355	0.000	0.000	0.000	0.000
13	A	92	LEU	0	0.018	0.013	20.107	0.028	0.028	0.000	0.000	0.000	0.000
14	A	93	PRO	0	0.000	-0.001	19.359	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	94	VAL	0	-0.007	0.012	16.125	0.027	0.027	0.000	0.000	0.000	0.000
16	A	95	ILE	0	-0.056	-0.035	17.222	0.028	0.028	0.000	0.000	0.000	0.000
17	A	96	GLY	0	-0.013	-0.014	16.718	0.068	0.068	0.000	0.000	0.000	0.000
18	A	97	GLY	0	-0.002	0.009	16.266	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	98	ILE	0	-0.001	-0.016	17.236	0.062	0.062	0.000	0.000	0.000	0.000
20	A	99	ALA	0	0.002	0.007	16.734	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	100	ILE	0	0.025	-0.001	18.843	0.035	0.035	0.000	0.000	0.000	0.000
22	A	101	PRO	0	0.023	0.008	17.323	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	102	GLU	-1	-0.847	-0.923	19.591	0.191	0.191	0.000	0.000	0.000	0.000
24	A	103	LEU	0	-0.054	-0.028	22.699	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	104	GLU	-1	-0.898	-0.936	20.110	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	105	MET	0	-0.005	0.025	20.313	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	106	ASN	0	-0.015	-0.026	14.271	0.174	0.174	0.000	0.000	0.000	0.000
28	A	107	LEU	0	-0.029	0.002	18.018	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	108	PRO	0	0.045	0.029	17.038	0.083	0.083	0.000	0.000	0.000	0.000
30	A	109	ILE	0	-0.029	-0.008	18.399	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	110	PHE	0	0.038	0.011	20.035	0.001	0.001	0.000	0.000	0.000	0.000
32	A	111	LYS	1	0.852	0.889	22.922	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	112	GLY	0	-0.010	-0.007	25.559	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	113	LEU	0	-0.039	-0.007	28.063	0.002	0.002	0.000	0.000	0.000	0.000
35	A	114	ASP	-1	-0.778	-0.875	28.916	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	115	ASN	0	0.034	0.018	30.779	0.003	0.003	0.000	0.000	0.000	0.000
37	A	116	VAL	0	-0.052	-0.030	26.469	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	117	ASN	0	0.004	-0.030	25.234	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	118	LEU	0	-0.005	0.008	24.822	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	119	PHE	0	-0.017	-0.011	26.179	0.003	0.003	0.000	0.000	0.000	0.000
41	A	120	TYR	0	-0.040	-0.014	20.514	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	121	GLY	0	0.010	-0.003	20.604	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	122	ALA	0	-0.011	0.027	22.301	0.004	0.004	0.000	0.000	0.000	0.000
44	A	123	GLY	0	0.058	0.031	23.812	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	124	THR	0	-0.006	-0.005	24.850	0.011	0.011	0.000	0.000	0.000	0.000
46	A	125	MET	0	0.027	0.031	27.459	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	126	LYS	1	0.818	0.909	30.912	-0.123	-0.123	0.000	0.000	0.000	0.000
48	A	127	ARG	1	0.852	0.900	30.196	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	128	GLU	-1	-0.821	-0.906	28.566	0.090	0.090	0.000	0.000	0.000	0.000
50	A	129	GLN	0	0.012	0.036	27.201	0.007	0.007	0.000	0.000	0.000	0.000
51	A	130	VAL	0	0.051	0.027	24.454	0.004	0.004	0.000	0.000	0.000	0.000
52	A	131	MET	0	-0.040	-0.006	19.357	0.015	0.015	0.000	0.000	0.000	0.000
53	A	132	GLY	0	0.017	0.002	23.718	0.024	0.024	0.000	0.000	0.000	0.000
54	A	133	GLU	-1	-0.977	-0.977	25.411	0.248	0.248	0.000	0.000	0.000	0.000
55	A	134	GLY	0	0.001	0.003	28.674	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	135	ASN	0	-0.030	-0.018	30.115	0.012	0.012	0.000	0.000	0.000	0.000
57	A	136	TYR	0	0.059	0.024	23.356	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	137	SER	0	-0.010	-0.012	27.903	0.000	0.000	0.000	0.000	0.000	0.000
59	A	138	LEU	0	-0.014	-0.012	23.653	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	139	ALA	0	0.034	0.014	27.905	0.001	0.001	0.000	0.000	0.000	0.000
61	A	140	SER	0	0.036	-0.015	25.783	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	141	HIS	0	0.048	0.041	28.287	0.018	0.018	0.000	0.000	0.000	0.000
63	A	142	HIS	0	-0.018	-0.008	28.946	0.010	0.010	0.000	0.000	0.000	0.000
64	A	143	ILE	0	-0.016	-0.005	28.161	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	144	PHE	0	0.019	-0.004	31.280	0.008	0.008	0.000	0.000	0.000	0.000
66	A	145	GLY	0	0.013	0.005	33.800	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	146	VAL	0	0.027	0.016	29.232	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	147	ASP	-1	-0.876	-0.931	28.883	-0.157	-0.157	0.000	0.000	0.000	0.000
69	A	148	ASN	0	-0.036	-0.034	25.492	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	149	ALA	0	0.049	0.031	26.796	0.002	0.002	0.000	0.000	0.000	0.000
71	A	150	ASN	0	0.006	-0.009	28.684	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	151	LYS	1	0.856	0.910	23.378	0.089	0.089	0.000	0.000	0.000	0.000
73	A	152	MET	0	-0.042	0.004	23.719	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	153	LEU	0	0.002	0.006	23.246	0.021	0.021	0.000	0.000	0.000	0.000
75	A	154	PHE	0	0.046	-0.003	24.771	0.025	0.025	0.000	0.000	0.000	0.000
76	A	155	SER	0	0.001	0.010	27.561	0.017	0.017	0.000	0.000	0.000	0.000
77	A	156	PRO	0	-0.009	0.005	24.617	0.010	0.010	0.000	0.000	0.000	0.000
78	A	157	LEU	0	-0.013	-0.005	26.924	0.018	0.018	0.000	0.000	0.000	0.000
79	A	158	ASP	-1	-0.820	-0.872	29.595	0.014	0.014	0.000	0.000	0.000	0.000
80	A	159	ASN	0	-0.084	-0.067	29.910	0.012	0.012	0.000	0.000	0.000	0.000
81	A	160	ALA	0	0.041	0.025	29.323	0.012	0.012	0.000	0.000	0.000	0.000
82	A	161	LYS	1	0.848	0.908	30.031	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	162	ASN	0	0.016	-0.023	30.535	0.008	0.008	0.000	0.000	0.000	0.000
84	A	163	GLY	0	-0.016	0.007	30.223	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	164	MET	0	-0.025	0.031	26.148	0.017	0.017	0.000	0.000	0.000	0.000
86	A	165	LYS	1	0.794	0.882	22.554	-0.264	-0.264	0.000	0.000	0.000	0.000
87	A	166	ILE	0	-0.002	-0.002	22.349	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	167	TYR	0	-0.018	-0.010	17.847	0.053	0.053	0.000	0.000	0.000	0.000
89	A	168	LEU	0	0.019	0.017	19.166	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	169	THR	0	-0.011	-0.030	13.719	0.123	0.123	0.000	0.000	0.000	0.000
91	A	170	ASP	-1	-0.693	-0.832	16.173	0.555	0.555	0.000	0.000	0.000	0.000
92	A	171	LYS	1	0.889	0.944	10.455	-0.407	-0.407	0.000	0.000	0.000	0.000
93	A	172	ASN	0	-0.067	-0.026	11.257	0.238	0.238	0.000	0.000	0.000	0.000
94	A	173	LYS	1	0.931	0.973	13.826	-0.440	-0.440	0.000	0.000	0.000	0.000
95	A	174	VAL	0	0.000	0.001	13.769	0.013	0.013	0.000	0.000	0.000	0.000
96	A	175	TYR	0	-0.072	-0.055	16.709	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	176	ALA	0	0.017	0.012	20.401	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	177	TYR	0	0.000	-0.002	21.926	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	178	GLU	-1	-0.824	-0.910	24.897	0.256	0.256	0.000	0.000	0.000	0.000
100	A	179	ILE	0	-0.037	-0.001	27.592	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	180	ARG	1	0.872	0.915	30.076	-0.136	-0.136	0.000	0.000	0.000	0.000
102	A	181	GLU	-1	-0.826	-0.887	33.305	0.088	0.088	0.000	0.000	0.000	0.000
103	A	182	VAL	0	0.033	0.022	32.722	0.004	0.004	0.000	0.000	0.000	0.000
104	A	183	LYS	1	0.869	0.927	35.334	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	184	ARG	1	0.849	0.910	35.566	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	185	VAL	0	-0.018	-0.016	39.457	0.003	0.003	0.000	0.000	0.000	0.000
107	A	186	THR	0	-0.004	0.003	41.596	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	187	PRO	0	0.007	0.002	40.892	0.004	0.004	0.000	0.000	0.000	0.000
109	A	188	ASP	-1	-0.910	-0.946	43.397	0.014	0.014	0.000	0.000	0.000	0.000
110	A	189	ARG	1	0.743	0.828	46.040	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	190	VAL	0	0.002	0.004	46.602	0.001	0.001	0.000	0.000	0.000	0.000
112	A	191	ASP	-1	-0.935	-0.967	49.149	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	192	GLU	-1	-0.772	-0.886	48.829	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	193	VAL	0	-0.076	-0.054	51.306	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	194	ASP	-1	-0.808	-0.843	54.125	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	195	ASP	-1	-0.929	-0.958	57.332	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	196	ARG	1	0.809	0.874	60.696	0.018	0.018	0.000	0.000	0.000	0.000
118	A	197	ASP	-1	-0.895	-0.948	63.580	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	198	GLY	0	-0.046	-0.023	67.288	0.000	0.000	0.000	0.000	0.000	0.000
120	A	199	VAL	0	-0.065	-0.020	63.377	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	200	ASN	0	0.002	-0.002	63.921	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	201	GLU	-1	-0.799	-0.878	58.575	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	202	ILE	0	-0.003	0.014	54.952	0.000	0.000	0.000	0.000	0.000	0.000
124	A	203	THR	0	0.025	0.008	52.167	0.002	0.002	0.000	0.000	0.000	0.000
125	A	204	LEU	0	-0.045	-0.014	49.538	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	205	VAL	0	0.030	0.003	45.841	0.002	0.002	0.000	0.000	0.000	0.000
127	A	206	THR	0	-0.054	-0.022	41.416	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	207	CYS	0	-0.075	-0.049	40.449	0.004	0.004	0.000	0.000	0.000	0.000
129	A	208	GLU	-1	-0.811	-0.893	36.829	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	209	ASP	-1	-0.885	-0.945	35.722	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	210	LEU	0	0.044	0.018	37.321	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	211	ALA	0	-0.062	-0.025	35.790	0.003	0.003	0.000	0.000	0.000	0.000
133	A	212	ALA	0	-0.062	-0.042	32.713	0.004	0.004	0.000	0.000	0.000	0.000
134	A	213	THR	0	-0.066	-0.048	34.448	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	214	GLU	-1	-0.940	-0.958	37.046	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	215	ARG	1	0.903	0.943	40.483	0.014	0.014	0.000	0.000	0.000	0.000
137	A	216	ILE	0	0.009	0.014	42.312	0.003	0.003	0.000	0.000	0.000	0.000
138	A	217	ILE	0	-0.011	-0.011	45.314	0.000	0.000	0.000	0.000	0.000	0.000
139	A	218	VAL	0	-0.039	-0.018	48.870	0.000	0.000	0.000	0.000	0.000	0.000
140	A	219	LYS	1	0.851	0.909	51.873	0.022	0.022	0.000	0.000	0.000	0.000
141	A	220	GLY	0	0.003	0.004	55.473	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	221	ASP	-1	-0.810	-0.883	58.786	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	222	LEU	0	-0.003	0.002	62.340	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	223	LYS	1	0.744	0.844	63.368	0.029	0.029	0.000	0.000	0.000	0.000
145	A	224	GLU	-1	-0.798	-0.881	65.908	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	225	THR	0	-0.044	-0.040	65.914	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	226	LYS	1	0.822	0.905	66.825	0.036	0.036	0.000	0.000	0.000	0.000
148	A	227	ASP	-1	-0.843	-0.917	66.783	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	228	TYR	0	0.002	-0.005	60.636	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	229	SER	0	-0.011	-0.026	65.668	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	230	GLN	0	-0.027	0.002	68.654	0.000	0.000	0.000	0.000	0.000	0.000
152	A	231	THR	0	-0.043	-0.010	62.798	0.000	0.000	0.000	0.000	0.000	0.000
153	A	232	SER	0	0.020	0.004	65.200	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	233	ASP	-1	-0.832	-0.932	63.677	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	234	GLU	-1	-0.933	-0.942	59.010	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	235	ILE	0	0.004	0.002	59.499	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	236	LEU	0	-0.008	0.000	59.116	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	237	THR	0	-0.003	-0.010	56.795	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	238	ALA	0	-0.025	-0.010	55.203	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	239	PHE	0	-0.016	-0.020	54.236	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	240	ASN	0	-0.082	-0.041	54.608	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	241	GLN	0	-0.059	-0.018	50.605	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	242	PRO	0	-0.010	-0.011	47.140	0.000	0.000	0.000	0.000	0.000	0.000
164	A	243	TYR	0	0.039	0.030	46.541	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	244	LYS	1	0.869	0.927	42.558	0.090	0.090	0.000	0.000	0.000	0.000
166	A	245	GLN	0	-0.006	-0.007	41.071	0.007	0.007	0.000	0.000	0.000	0.000
167	A	246	PHE	0	0.014	0.012	31.862	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	247	TYR	0	-0.021	-0.005	33.535	-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)