FMO DATABASE

FMODB ID: LJ9G9

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	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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1835487.329264
FMO2-HF: Nuclear repulsion	1766383.281776
FMO2-HF: Total energy	-69104.047488
FMO2-MP2: Total energy	-69303.599844

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.
-5.095	-1.272	1.33	-1.409	-3.743	0.001

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 : 0.026 / q_NPA : 0.006

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	0.924	0.974	3.076	-3.065	-1.311	0.052	-0.658	-1.148	0.003
4	A	61	TYR	0	0.052	0.011	6.238	-0.405	-0.405	0.000	0.000	0.000	0.000
5	A	62	GLU	-1	-0.801	-0.824	9.869	1.195	1.195	0.000	0.000	0.000	0.000
6	A	63	LYS	1	0.786	0.913	11.971	-0.442	-0.442	0.000	0.000	0.000	0.000
7	A	64	PHE	0	-0.005	-0.016	15.037	0.030	0.030	0.000	0.000	0.000	0.000
8	A	65	PHE	0	0.049	0.025	18.335	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	66	PHE	0	-0.021	-0.038	20.845	0.015	0.015	0.000	0.000	0.000	0.000
10	A	67	THR	0	0.061	0.032	22.811	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	68	VAL	0	-0.014	-0.007	23.883	0.011	0.011	0.000	0.000	0.000	0.000
12	A	69	LYS	1	0.966	0.998	26.801	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	70	MET	0	-0.052	-0.023	26.666	0.000	0.000	0.000	0.000	0.000	0.000
14	A	71	THR	0	0.003	0.006	31.104	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	72	VAL	0	-0.044	-0.018	31.829	0.001	0.001	0.000	0.000	0.000	0.000
16	A	73	ARG	1	0.887	0.942	34.730	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	74	SER	0	0.010	-0.011	37.330	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	75	ASN	0	0.046	0.031	39.087	0.002	0.002	0.000	0.000	0.000	0.000
19	A	76	ARG	1	0.907	0.956	40.607	0.061	0.061	0.000	0.000	0.000	0.000
20	A	77	PRO	0	0.048	0.013	39.781	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	78	PHE	0	-0.003	0.007	34.644	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	79	ARG	1	0.945	0.975	37.066	0.093	0.093	0.000	0.000	0.000	0.000
23	A	80	THR	0	-0.025	-0.009	33.234	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	81	TYR	0	0.021	-0.023	25.264	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	82	SER	0	0.028	0.015	28.565	0.000	0.000	0.000	0.000	0.000	0.000
26	A	83	ASP	-1	-0.806	-0.902	29.379	-0.120	-0.120	0.000	0.000	0.000	0.000
27	A	84	VAL	0	-0.026	-0.008	29.330	0.009	0.009	0.000	0.000	0.000	0.000
28	A	85	ALA	0	-0.008	-0.003	25.473	0.013	0.013	0.000	0.000	0.000	0.000
29	A	86	ALA	0	0.035	0.020	26.702	0.008	0.008	0.000	0.000	0.000	0.000
30	A	87	ALA	0	-0.011	-0.001	28.170	0.011	0.011	0.000	0.000	0.000	0.000
31	A	88	VAL	0	0.017	-0.009	25.964	0.015	0.015	0.000	0.000	0.000	0.000
32	A	89	SER	0	-0.047	-0.015	23.710	0.022	0.022	0.000	0.000	0.000	0.000
33	A	90	HIS	0	-0.008	-0.009	24.703	0.007	0.007	0.000	0.000	0.000	0.000
34	A	91	TRP	0	-0.035	-0.027	20.387	0.035	0.035	0.000	0.000	0.000	0.000
35	A	92	ASP	-1	-0.846	-0.913	20.688	0.052	0.052	0.000	0.000	0.000	0.000
36	A	93	HIS	0	0.100	0.046	23.669	0.022	0.022	0.000	0.000	0.000	0.000
37	A	94	MET	0	-0.042	-0.020	26.081	0.009	0.009	0.000	0.000	0.000	0.000
38	A	95	TYR	0	-0.057	-0.052	19.598	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	96	ILE	0	0.002	-0.004	23.786	0.010	0.010	0.000	0.000	0.000	0.000
40	A	97	GLY	0	0.057	0.041	22.978	0.005	0.005	0.000	0.000	0.000	0.000
41	A	98	MET	0	-0.009	-0.013	19.154	0.029	0.029	0.000	0.000	0.000	0.000
42	A	99	ALA	0	0.011	0.011	16.462	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	100	GLY	0	-0.002	-0.007	13.903	0.019	0.019	0.000	0.000	0.000	0.000
44	A	101	LYS	1	0.920	0.961	13.971	-0.342	-0.342	0.000	0.000	0.000	0.000
45	A	102	ARG	1	0.862	0.965	16.107	-0.220	-0.220	0.000	0.000	0.000	0.000
46	A	103	PRO	0	0.032	0.006	12.032	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	104	PHE	0	0.057	0.022	11.310	-0.136	-0.136	0.000	0.000	0.000	0.000
48	A	105	TYR	0	-0.041	-0.060	16.006	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	106	LYS	1	0.791	0.895	16.118	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	107	ILE	0	0.000	0.016	14.924	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	108	LEU	0	0.014	0.008	18.347	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	109	ALA	0	0.024	0.018	21.519	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	110	PHE	0	0.021	0.016	18.941	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	111	LEU	0	0.009	0.003	21.918	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	112	GLY	0	0.026	-0.005	23.476	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	113	SER	0	-0.036	-0.032	25.207	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	114	SER	0	-0.054	-0.027	24.780	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	115	ASN	0	-0.091	-0.048	26.834	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	116	LEU	0	-0.027	0.002	29.943	0.011	0.011	0.000	0.000	0.000	0.000
60	A	117	LYS	1	0.892	0.947	32.351	0.034	0.034	0.000	0.000	0.000	0.000
61	A	118	ALA	0	0.006	0.008	36.006	0.006	0.006	0.000	0.000	0.000	0.000
62	A	119	THR	0	-0.002	-0.016	39.033	0.002	0.002	0.000	0.000	0.000	0.000
63	A	120	PRO	0	-0.009	-0.018	41.308	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	121	ALA	0	-0.046	-0.028	44.374	0.002	0.002	0.000	0.000	0.000	0.000
65	A	122	VAL	0	-0.004	0.039	42.322	0.003	0.003	0.000	0.000	0.000	0.000
66	A	123	LEU	0	0.035	0.018	45.394	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	124	ALA	0	0.005	-0.007	45.487	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	125	ASP	-1	-0.863	-0.930	46.287	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	126	GLN	0	-0.094	-0.082	45.180	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	127	GLY	0	-0.011	-0.016	44.503	0.000	0.000	0.000	0.000	0.000	0.000
71	A	128	GLN	0	0.002	0.021	44.645	0.002	0.002	0.000	0.000	0.000	0.000
72	A	129	PRO	0	-0.040	0.018	40.565	0.002	0.002	0.000	0.000	0.000	0.000
73	A	130	GLU	-1	-0.784	-0.889	39.195	0.009	0.009	0.000	0.000	0.000	0.000
74	A	131	TYR	0	-0.015	-0.010	35.016	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	132	HIS	0	-0.033	-0.036	34.621	0.010	0.010	0.000	0.000	0.000	0.000
76	A	133	ALA	0	0.023	0.010	30.048	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	134	HIS	0	-0.006	-0.004	30.764	0.007	0.007	0.000	0.000	0.000	0.000
78	A	135	CSO	0	-0.011	0.008	26.502	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	136	GLU	-1	-0.940	-0.981	26.598	0.123	0.123	0.000	0.000	0.000	0.000
80	A	137	GLY	0	0.012	0.014	25.378	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	138	ARG	1	0.839	0.908	21.577	-0.195	-0.195	0.000	0.000	0.000	0.000
82	A	139	ALA	0	-0.040	-0.020	18.903	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	140	TYR	0	0.037	0.023	13.678	0.045	0.045	0.000	0.000	0.000	0.000
84	A	141	LEU	0	-0.003	-0.001	11.165	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	142	PRO	0	-0.041	-0.017	9.695	0.110	0.110	0.000	0.000	0.000	0.000
86	A	143	HIS	0	0.026	0.015	6.904	-0.218	-0.218	0.000	0.000	0.000	0.000
87	A	144	ARG	1	0.877	0.938	2.270	3.049	4.113	1.259	-0.540	-1.783	-0.001
88	A	145	MET	0	0.057	0.033	3.889	1.622	2.235	0.019	-0.158	-0.474	-0.001
89	A	146	GLY	0	0.004	0.003	3.808	0.789	1.216	0.001	-0.048	-0.380	0.000
90	A	147	LYS	1	0.891	0.929	4.601	-2.630	-2.665	-0.001	-0.005	0.042	0.000
91	A	148	THR	0	-0.005	-0.057	7.628	0.127	0.127	0.000	0.000	0.000	0.000
92	A	149	PRO	0	-0.098	-0.041	10.548	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	150	PRO	0	0.045	0.032	13.878	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	151	MET	0	-0.054	-0.023	14.511	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	152	LEU	0	0.056	0.022	18.432	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	153	ASN	0	0.032	0.011	22.205	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	154	VAL	0	-0.004	-0.003	24.283	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	155	PRO	0	-0.021	-0.007	24.986	0.009	0.009	0.000	0.000	0.000	0.000
99	A	156	GLU	-1	-0.799	-0.856	22.597	0.293	0.293	0.000	0.000	0.000	0.000
100	A	157	HIS	0	0.029	0.007	26.706	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	158	PHE	0	-0.015	-0.004	23.654	0.003	0.003	0.000	0.000	0.000	0.000
102	A	159	ARG	1	0.947	0.978	28.663	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	160	ARG	1	0.850	0.925	28.276	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	161	PRO	0	0.026	0.011	31.909	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	162	PHE	0	0.031	0.018	31.696	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	163	ASN	0	-0.016	-0.037	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	164	ILE	0	0.001	0.004	30.930	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	165	GLY	0	0.039	0.035	33.703	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	166	LEU	0	-0.056	-0.026	36.947	0.008	0.008	0.000	0.000	0.000	0.000
110	A	167	TYR	0	-0.017	-0.008	35.604	0.009	0.009	0.000	0.000	0.000	0.000
111	A	168	LYS	1	0.974	0.986	36.456	0.034	0.034	0.000	0.000	0.000	0.000
112	A	169	GLY	0	0.001	0.001	36.555	0.002	0.002	0.000	0.000	0.000	0.000
113	A	170	THR	0	-0.011	-0.005	34.636	0.001	0.001	0.000	0.000	0.000	0.000
114	A	171	VAL	0	-0.010	0.009	29.457	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	172	GLU	-1	-0.898	-0.952	31.886	0.044	0.044	0.000	0.000	0.000	0.000
116	A	173	LEU	0	0.017	0.000	25.550	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	174	THR	0	0.006	0.005	28.770	0.007	0.007	0.000	0.000	0.000	0.000
118	A	175	MET	0	-0.079	-0.037	22.990	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	176	THR	0	-0.003	0.000	24.117	0.017	0.017	0.000	0.000	0.000	0.000
120	A	177	ILE	0	0.011	0.003	16.789	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	178	TYR	0	-0.034	-0.021	19.723	0.020	0.020	0.000	0.000	0.000	0.000
122	A	179	ASP	-1	-0.785	-0.887	16.151	0.602	0.602	0.000	0.000	0.000	0.000
123	A	180	ASP	-1	-0.768	-0.850	17.782	0.257	0.257	0.000	0.000	0.000	0.000
124	A	181	GLU	-1	-0.912	-0.959	17.938	0.498	0.498	0.000	0.000	0.000	0.000
125	A	182	SER	0	-0.032	-0.051	19.617	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	183	LEU	0	-0.072	-0.041	19.195	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	184	GLU	-1	-0.897	-0.955	20.235	0.167	0.167	0.000	0.000	0.000	0.000
128	A	185	ALA	0	0.000	0.012	21.403	0.012	0.012	0.000	0.000	0.000	0.000
129	A	186	ALA	0	0.022	0.013	19.075	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	187	PRO	0	0.021	0.026	19.521	0.005	0.005	0.000	0.000	0.000	0.000
131	A	188	MET	0	0.007	0.015	15.348	0.009	0.009	0.000	0.000	0.000	0.000
132	A	189	ILE	0	0.029	0.016	15.560	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	190	TRP	0	-0.014	-0.049	12.677	0.006	0.006	0.000	0.000	0.000	0.000
134	A	191	ASP	-1	-0.863	-0.935	18.266	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	192	HIS	0	-0.023	0.001	21.338	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	193	PHE	0	-0.046	-0.010	19.667	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	194	ASN	0	0.045	0.020	23.084	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	195	SER	0	-0.044	-0.040	22.740	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	196	SER	0	0.004	0.004	19.303	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	197	LYS	1	0.949	1.003	20.429	0.129	0.129	0.000	0.000	0.000	0.000
141	A	198	PHE	0	0.026	0.013	22.638	0.002	0.002	0.000	0.000	0.000	0.000
142	A	199	SER	0	0.002	-0.027	20.175	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	200	ASP	-1	-0.868	-0.928	20.052	-0.399	-0.399	0.000	0.000	0.000	0.000
144	A	201	PHE	0	-0.011	0.002	16.943	0.022	0.022	0.000	0.000	0.000	0.000
145	A	202	ARG	1	0.927	0.961	14.922	0.895	0.895	0.000	0.000	0.000	0.000
146	A	203	GLU	-1	-0.927	-0.958	18.239	-0.368	-0.368	0.000	0.000	0.000	0.000
147	A	204	LYS	1	0.965	0.971	20.927	0.282	0.282	0.000	0.000	0.000	0.000
148	A	205	ALA	0	0.025	0.018	16.708	0.036	0.036	0.000	0.000	0.000	0.000
149	A	206	LEU	0	0.024	0.020	15.949	0.033	0.033	0.000	0.000	0.000	0.000
150	A	207	MET	0	-0.036	-0.007	18.390	0.046	0.046	0.000	0.000	0.000	0.000
151	A	208	PHE	0	0.011	0.002	19.625	0.050	0.050	0.000	0.000	0.000	0.000
152	A	209	GLY	0	-0.017	0.004	17.408	0.058	0.058	0.000	0.000	0.000	0.000
153	A	210	LEU	0	-0.053	-0.028	14.270	0.014	0.014	0.000	0.000	0.000	0.000
154	A	211	ILE	0	0.041	0.034	10.688	0.028	0.028	0.000	0.000	0.000	0.000
155	A	212	VAL	0	-0.017	0.000	11.094	-0.151	-0.151	0.000	0.000	0.000	0.000
156	A	213	GLU	-1	-0.867	-0.965	8.407	-2.985	-2.985	0.000	0.000	0.000	0.000
157	A	214	LYS	1	0.908	0.963	11.624	0.669	0.669	0.000	0.000	0.000	0.000
158	A	215	LYS	1	0.921	0.973	9.087	0.134	0.134	0.000	0.000	0.000	0.000
159	A	216	ALA	0	0.030	0.013	11.693	0.128	0.128	0.000	0.000	0.000	0.000
160	A	217	SER	0	0.003	-0.012	13.701	0.096	0.096	0.000	0.000	0.000	0.000
161	A	218	GLY	0	-0.011	0.008	16.530	0.063	0.063	0.000	0.000	0.000	0.000
162	A	219	ALA	0	0.027	0.003	13.690	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	220	TRP	0	-0.058	-0.046	13.166	-0.191	-0.191	0.000	0.000	0.000	0.000
164	A	221	VAL	0	-0.050	-0.022	6.737	0.103	0.103	0.000	0.000	0.000	0.000
165	A	222	LEU	0	0.006	-0.015	9.674	-0.212	-0.212	0.000	0.000	0.000	0.000
166	A	223	ASP	-1	-0.911	-0.941	6.130	-4.251	-4.251	0.000	0.000	0.000	0.000
167	A	224	SER	0	0.011	-0.016	6.607	0.399	0.399	0.000	0.000	0.000	0.000
168	A	225	VAL	0	-0.005	0.011	8.926	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	226	SER	0	0.031	0.002	11.485	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	227	HIS	0	-0.004	0.002	13.726	0.024	0.024	0.000	0.000	0.000	0.000

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