FMO DATABASE

FMODB ID: R84M8

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	OptH
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	-1452688.081015
FMO2-HF: Nuclear repulsion	1385302.11795
FMO2-HF: Total energy	-67385.963064
FMO2-MP2: Total energy	-67580.058084

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.
-2.599	0.307	3.744	-1.993	-4.656	0.01

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 : 0.008 / q_NPA : -0.020

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	0.015	0.015	2.686	0.613	3.301	3.743	-1.944	-4.487	0.010
4	A	83	LEU	0	0.039	0.012	4.832	-2.314	-2.096	0.001	-0.049	-0.169	0.000
5	A	84	THR	0	0.030	0.006	7.686	-0.323	-0.323	0.000	0.000	0.000	0.000
6	A	85	SER	0	-0.030	0.007	6.073	-0.558	-0.558	0.000	0.000	0.000	0.000
7	A	86	GLN	0	0.053	0.010	8.192	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	87	TRP	0	-0.015	-0.026	10.800	0.086	0.086	0.000	0.000	0.000	0.000
9	A	88	ASP	-1	-0.892	-0.948	10.925	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	89	ALA	0	-0.075	-0.021	11.990	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	90	GLN	0	-0.059	-0.022	13.811	0.016	0.016	0.000	0.000	0.000	0.000
12	A	91	LYS	1	0.941	0.969	17.064	0.231	0.231	0.000	0.000	0.000	0.000
13	A	92	LEU	0	-0.001	0.010	20.374	0.013	0.013	0.000	0.000	0.000	0.000
14	A	93	PRO	0	0.019	-0.002	18.917	0.003	0.003	0.000	0.000	0.000	0.000
15	A	94	VAL	0	0.003	0.021	15.990	0.006	0.006	0.000	0.000	0.000	0.000
16	A	95	ILE	0	-0.078	-0.053	17.123	0.052	0.052	0.000	0.000	0.000	0.000
17	A	96	GLY	0	-0.008	-0.008	16.636	0.061	0.061	0.000	0.000	0.000	0.000
18	A	97	GLY	0	-0.032	0.001	15.750	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	98	ILE	0	0.010	-0.007	16.776	0.056	0.056	0.000	0.000	0.000	0.000
20	A	99	ALA	0	0.012	0.007	15.952	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	100	ILE	0	0.001	-0.012	18.062	0.037	0.037	0.000	0.000	0.000	0.000
22	A	101	PRO	0	0.013	-0.001	17.028	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	102	GLU	-1	-0.868	-0.943	19.258	0.170	0.170	0.000	0.000	0.000	0.000
24	A	103	LEU	0	-0.056	-0.027	22.598	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	104	GLU	-1	-0.980	-0.985	19.905	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	105	MET	0	-0.010	0.019	20.606	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	106	ASN	0	-0.010	-0.016	13.481	0.136	0.136	0.000	0.000	0.000	0.000
28	A	107	LEU	0	-0.016	-0.002	17.725	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	108	PRO	0	0.018	0.026	17.003	0.097	0.097	0.000	0.000	0.000	0.000
30	A	109	ILE	0	-0.001	-0.001	18.428	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	110	PHE	0	0.035	0.004	19.767	0.027	0.027	0.000	0.000	0.000	0.000
32	A	111	LYS	1	0.949	0.959	22.787	-0.142	-0.142	0.000	0.000	0.000	0.000
33	A	112	GLY	0	-0.028	-0.024	25.455	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	113	LEU	0	-0.054	-0.025	28.290	0.004	0.004	0.000	0.000	0.000	0.000
35	A	114	ASP	-1	-0.777	-0.875	28.972	0.005	0.005	0.000	0.000	0.000	0.000
36	A	115	ASN	0	0.050	0.023	30.961	0.005	0.005	0.000	0.000	0.000	0.000
37	A	116	VAL	0	-0.043	-0.026	26.635	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	117	ASN	0	0.020	-0.003	25.104	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	118	LEU	0	-0.011	-0.007	24.808	0.002	0.002	0.000	0.000	0.000	0.000
40	A	119	PHE	0	-0.028	-0.014	26.265	0.001	0.001	0.000	0.000	0.000	0.000
41	A	120	TYR	0	-0.059	-0.027	20.971	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	121	GLY	0	-0.001	-0.012	20.876	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	122	ALA	0	-0.012	0.016	22.479	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	123	GLY	0	0.053	0.042	23.713	0.014	0.014	0.000	0.000	0.000	0.000
45	A	124	THR	0	0.022	0.008	24.800	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	125	MET	0	0.028	0.020	27.314	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	126	LYS	1	0.859	0.947	30.467	-0.194	-0.194	0.000	0.000	0.000	0.000
48	A	127	ARG	1	0.873	0.920	30.137	-0.107	-0.107	0.000	0.000	0.000	0.000
49	A	128	GLU	-1	-0.909	-0.961	29.230	0.185	0.185	0.000	0.000	0.000	0.000
50	A	129	GLN	0	-0.043	0.008	27.266	0.000	0.000	0.000	0.000	0.000	0.000
51	A	130	VAL	0	0.061	0.038	24.823	0.015	0.015	0.000	0.000	0.000	0.000
52	A	131	MET	0	-0.034	-0.012	19.141	0.010	0.010	0.000	0.000	0.000	0.000
53	A	132	GLY	0	-0.008	-0.003	23.748	0.021	0.021	0.000	0.000	0.000	0.000
54	A	133	GLU	-1	-0.946	-0.964	25.281	0.312	0.312	0.000	0.000	0.000	0.000
55	A	134	GLY	0	-0.033	-0.011	28.560	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	135	ASN	0	-0.042	-0.030	30.466	0.017	0.017	0.000	0.000	0.000	0.000
57	A	136	TYR	0	0.033	0.011	22.780	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	137	SER	0	-0.009	-0.022	28.174	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	138	LEU	0	0.007	-0.007	23.259	0.006	0.006	0.000	0.000	0.000	0.000
60	A	139	ALA	0	0.028	0.008	27.596	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	140	SER	0	0.035	-0.008	26.116	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	141	HIS	0	0.050	0.043	28.357	0.007	0.007	0.000	0.000	0.000	0.000
63	A	142	HIS	0	-0.004	0.002	29.167	0.010	0.010	0.000	0.000	0.000	0.000
64	A	143	ILE	0	-0.022	-0.014	28.245	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	144	PHE	0	0.024	-0.005	31.317	0.000	0.000	0.000	0.000	0.000	0.000
66	A	145	GLY	0	-0.007	-0.009	33.716	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	146	VAL	0	0.011	0.014	29.825	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	147	ASP	-1	-0.867	-0.937	29.109	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	148	ASN	0	-0.062	-0.041	25.666	0.001	0.001	0.000	0.000	0.000	0.000
70	A	149	ALA	0	0.046	0.033	26.864	0.003	0.003	0.000	0.000	0.000	0.000
71	A	150	ASN	0	0.014	-0.015	28.717	0.002	0.002	0.000	0.000	0.000	0.000
72	A	151	LYS	1	0.924	0.952	23.782	0.091	0.091	0.000	0.000	0.000	0.000
73	A	152	MET	0	-0.005	0.017	24.006	0.012	0.012	0.000	0.000	0.000	0.000
74	A	153	LEU	0	0.016	0.015	23.288	0.019	0.019	0.000	0.000	0.000	0.000
75	A	154	PHE	0	0.054	0.004	24.100	0.023	0.023	0.000	0.000	0.000	0.000
76	A	155	SER	0	-0.002	0.018	27.149	0.013	0.013	0.000	0.000	0.000	0.000
77	A	156	PRO	0	-0.001	0.011	24.376	0.006	0.006	0.000	0.000	0.000	0.000
78	A	157	LEU	0	-0.016	-0.007	26.695	0.015	0.015	0.000	0.000	0.000	0.000
79	A	158	ASP	-1	-0.879	-0.901	29.036	0.029	0.029	0.000	0.000	0.000	0.000
80	A	159	ASN	0	-0.053	-0.019	28.995	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	160	ALA	0	-0.006	-0.002	28.916	0.009	0.009	0.000	0.000	0.000	0.000
82	A	161	LYS	1	0.948	0.947	29.461	-0.077	-0.077	0.000	0.000	0.000	0.000
83	A	162	ASN	0	0.022	-0.008	29.907	0.015	0.015	0.000	0.000	0.000	0.000
84	A	163	GLY	0	-0.008	0.000	29.733	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	164	MET	0	-0.030	0.027	25.712	0.017	0.017	0.000	0.000	0.000	0.000
86	A	165	LYS	1	0.892	0.957	22.089	-0.290	-0.290	0.000	0.000	0.000	0.000
87	A	166	ILE	0	0.012	0.001	21.878	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	167	TYR	0	-0.027	-0.017	17.254	0.042	0.042	0.000	0.000	0.000	0.000
89	A	168	LEU	0	0.007	0.008	18.692	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	169	THR	0	0.002	-0.002	13.305	0.150	0.150	0.000	0.000	0.000	0.000
91	A	170	ASP	-1	-0.722	-0.865	16.092	0.755	0.755	0.000	0.000	0.000	0.000
92	A	171	LYS	1	0.893	0.935	10.967	-0.847	-0.847	0.000	0.000	0.000	0.000
93	A	172	ASN	0	-0.050	-0.008	11.479	0.412	0.412	0.000	0.000	0.000	0.000
94	A	173	LYS	1	0.935	0.968	14.001	-0.622	-0.622	0.000	0.000	0.000	0.000
95	A	174	VAL	0	0.010	-0.002	13.739	0.026	0.026	0.000	0.000	0.000	0.000
96	A	175	TYR	0	-0.064	-0.032	16.741	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	176	ALA	0	0.010	0.000	20.360	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	177	TYR	0	-0.001	0.003	21.674	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	178	GLU	-1	-0.889	-0.949	24.410	0.254	0.254	0.000	0.000	0.000	0.000
100	A	179	ILE	0	-0.047	-0.005	27.069	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	180	ARG	1	0.973	0.987	29.402	-0.173	-0.173	0.000	0.000	0.000	0.000
102	A	181	GLU	-1	-0.896	-0.952	32.962	0.108	0.108	0.000	0.000	0.000	0.000
103	A	182	VAL	0	0.008	0.008	32.438	0.005	0.005	0.000	0.000	0.000	0.000
104	A	183	LYS	1	0.857	0.925	35.046	-0.110	-0.110	0.000	0.000	0.000	0.000
105	A	184	ARG	1	0.845	0.888	34.512	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	185	VAL	0	-0.027	-0.016	39.044	0.000	0.000	0.000	0.000	0.000	0.000
107	A	186	THR	0	-0.008	0.000	41.122	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	187	PRO	0	-0.001	-0.001	40.792	0.004	0.004	0.000	0.000	0.000	0.000
109	A	188	ASP	-1	-0.896	-0.939	43.125	0.043	0.043	0.000	0.000	0.000	0.000
110	A	189	ARG	1	0.789	0.870	45.915	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	190	VAL	0	-0.009	-0.012	46.685	0.002	0.002	0.000	0.000	0.000	0.000
112	A	191	ASP	-1	-0.931	-0.961	49.223	0.018	0.018	0.000	0.000	0.000	0.000
113	A	192	GLU	-1	-0.878	-0.944	50.532	0.011	0.011	0.000	0.000	0.000	0.000
114	A	193	VAL	0	-0.042	-0.030	51.425	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	194	ASP	-1	-0.841	-0.879	54.245	0.011	0.011	0.000	0.000	0.000	0.000
116	A	195	ASP	-1	-0.913	-0.945	57.450	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	196	ARG	1	0.793	0.868	60.705	0.000	0.000	0.000	0.000	0.000	0.000
118	A	197	ASP	-1	-0.902	-0.958	63.392	0.004	0.004	0.000	0.000	0.000	0.000
119	A	198	GLY	0	-0.066	-0.029	67.046	0.000	0.000	0.000	0.000	0.000	0.000
120	A	199	VAL	0	-0.056	-0.027	63.224	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	200	ASN	0	-0.013	0.008	63.628	0.000	0.000	0.000	0.000	0.000	0.000
122	A	201	GLU	-1	-0.786	-0.890	59.221	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	202	ILE	0	-0.035	-0.008	54.822	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	203	THR	0	0.030	0.004	51.861	0.002	0.002	0.000	0.000	0.000	0.000
125	A	204	LEU	0	-0.058	-0.019	49.384	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	205	VAL	0	0.040	0.012	45.720	0.003	0.003	0.000	0.000	0.000	0.000
127	A	206	THR	0	0.030	0.025	41.846	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	207	CYS	0	-0.031	-0.024	41.120	0.003	0.003	0.000	0.000	0.000	0.000
129	A	208	GLU	-1	-0.920	-0.955	36.277	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	209	ASP	-1	-0.891	-0.956	36.006	0.039	0.039	0.000	0.000	0.000	0.000
131	A	210	LEU	0	0.013	-0.003	37.591	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	211	ALA	0	-0.062	-0.017	35.839	0.004	0.004	0.000	0.000	0.000	0.000
133	A	212	ALA	0	-0.064	-0.038	32.739	0.006	0.006	0.000	0.000	0.000	0.000
134	A	213	THR	0	-0.037	-0.022	34.621	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	214	GLU	-1	-0.951	-0.965	36.785	0.003	0.003	0.000	0.000	0.000	0.000
136	A	215	ARG	1	0.969	0.985	40.121	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	216	ILE	0	-0.004	0.008	42.625	0.002	0.002	0.000	0.000	0.000	0.000
138	A	217	ILE	0	-0.001	-0.011	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	218	VAL	0	-0.041	-0.015	48.979	0.000	0.000	0.000	0.000	0.000	0.000
140	A	219	LYS	1	0.873	0.918	51.751	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	220	GLY	0	-0.027	-0.013	55.346	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	221	ASP	-1	-0.883	-0.930	58.414	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	222	LEU	0	-0.022	-0.019	62.082	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	223	LYS	1	0.877	0.944	63.690	0.013	0.013	0.000	0.000	0.000	0.000
145	A	224	GLU	-1	-0.904	-0.967	65.495	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	225	THR	0	-0.026	-0.016	65.613	0.000	0.000	0.000	0.000	0.000	0.000
147	A	226	LYS	1	0.919	0.973	66.648	0.024	0.024	0.000	0.000	0.000	0.000
148	A	227	ASP	-1	-0.867	-0.930	67.046	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	228	TYR	0	0.021	-0.009	60.606	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	229	SER	0	0.001	0.000	65.682	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	230	GLN	0	-0.049	-0.020	68.475	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	231	THR	0	-0.034	-0.009	62.916	0.001	0.001	0.000	0.000	0.000	0.000
153	A	232	SER	0	-0.020	-0.002	64.131	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	233	ASP	-1	-0.775	-0.918	63.818	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	234	GLU	-1	-0.957	-0.955	59.281	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	235	ILE	0	-0.004	-0.012	59.576	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	236	LEU	0	0.021	0.019	59.054	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	237	THR	0	-0.018	-0.006	56.856	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	238	ALA	0	-0.025	-0.013	55.379	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	239	PHE	0	-0.023	-0.024	54.252	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	240	ASN	0	-0.106	-0.053	54.597	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	241	GLN	0	-0.058	-0.010	50.826	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	242	PRO	0	-0.032	-0.023	46.964	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	243	TYR	0	0.031	0.022	46.066	0.001	0.001	0.000	0.000	0.000	0.000
165	A	244	LYS	1	0.910	0.948	42.367	0.075	0.075	0.000	0.000	0.000	0.000
166	A	245	GLN	0	0.010	0.005	41.135	0.009	0.009	0.000	0.000	0.000	0.000
167	A	246	PHE	0	0.004	0.013	31.824	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	247	TYR	0	0.028	0.014	33.029	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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