FMO DATABASE

FMODB ID: JLGM9

Calculation Name: 4IZE-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s,s-(2-hydroxyethyl)thiocysteine

ligand 3-letter code: CME

PDB ID: 4IZE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZH8

Base Structure: X-ray

Registration Date: 2023-09-19

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1495788.532146
FMO2-HF: Nuclear repulsion	1434898.050691
FMO2-HF: Total energy	-60890.481455
FMO2-MP2: Total energy	-61064.764384

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:18:SER)

Summations of interaction energy for fragment #1(A:18:SER)

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.
1.078	2.55	0.006	-0.603	-0.875	0.002

Interaction energy analysis for fragmet #1(A:18:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.013

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	20	CME	0	0.011	0.006	3.818	0.380	1.584	0.001	-0.487	-0.717	0.002
4	A	21	LYS	1	0.925	0.954	6.043	-0.279	-0.279	0.000	0.000	0.000	0.000
5	A	22	PRO	0	0.038	0.024	8.504	0.247	0.247	0.000	0.000	0.000	0.000
6	A	23	ILE	0	-0.022	-0.007	9.235	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	24	THR	0	-0.007	-0.017	11.839	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	25	GLY	0	0.017	0.005	15.630	0.026	0.026	0.000	0.000	0.000	0.000
9	A	26	THR	0	-0.025	0.009	18.635	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	27	ILE	0	0.044	0.022	19.280	0.035	0.035	0.000	0.000	0.000	0.000
11	A	28	ASN	0	-0.043	-0.030	22.654	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	29	ASP	-1	-0.740	-0.850	25.388	0.197	0.197	0.000	0.000	0.000	0.000
13	A	30	LEU	0	0.036	0.006	27.713	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	31	ASN	0	-0.071	-0.013	29.960	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	32	GLN	0	-0.051	-0.031	28.480	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	33	GLN	0	-0.073	-0.039	30.938	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	34	VAL	0	-0.035	-0.028	26.199	0.018	0.018	0.000	0.000	0.000	0.000
18	A	35	TRP	0	0.027	0.007	22.123	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	36	THR	0	-0.012	0.001	26.844	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	37	LEU	0	0.027	0.006	26.983	0.002	0.002	0.000	0.000	0.000	0.000
21	A	38	GLN	0	0.019	0.018	29.467	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	39	GLY	0	0.011	0.000	33.160	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	40	GLN	0	-0.050	-0.035	30.070	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	41	ASN	0	0.011	0.017	30.340	0.005	0.005	0.000	0.000	0.000	0.000
25	A	42	LEU	0	0.029	0.018	24.243	0.000	0.000	0.000	0.000	0.000	0.000
26	A	43	VAL	0	0.014	0.010	28.930	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	44	ALA	0	0.006	0.017	30.083	0.008	0.008	0.000	0.000	0.000	0.000
28	A	45	VAL	0	0.028	0.011	31.173	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	46	PRO	0	0.035	0.026	32.092	0.012	0.012	0.000	0.000	0.000	0.000
30	A	47	ARG	1	0.943	0.971	25.183	-0.212	-0.212	0.000	0.000	0.000	0.000
31	A	48	SER	0	-0.009	-0.007	32.560	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	49	ASP	-1	-0.832	-0.873	35.460	0.095	0.095	0.000	0.000	0.000	0.000
33	A	50	SER	0	-0.069	-0.034	34.045	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	51	VAL	0	-0.001	0.016	32.179	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	52	THR	0	-0.008	-0.011	28.738	0.007	0.007	0.000	0.000	0.000	0.000
36	A	53	PRO	0	-0.050	-0.031	25.650	0.001	0.001	0.000	0.000	0.000	0.000
37	A	54	VAL	0	0.005	0.007	23.504	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	55	THR	0	-0.040	-0.021	19.431	0.017	0.017	0.000	0.000	0.000	0.000
39	A	56	VAL	0	-0.010	-0.013	17.625	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	57	ALA	0	-0.003	-0.012	14.914	0.014	0.014	0.000	0.000	0.000	0.000
41	A	58	VAL	0	0.026	0.013	11.664	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	59	ILE	0	-0.019	-0.018	6.720	0.068	0.068	0.000	0.000	0.000	0.000
43	A	60	THR	0	0.008	0.008	7.236	-0.214	-0.214	0.000	0.000	0.000	0.000
44	A	61	CYS	0	-0.038	0.004	7.809	0.143	0.143	0.000	0.000	0.000	0.000
45	A	62	LYS	1	0.944	0.967	5.176	0.819	0.819	0.000	0.000	0.000	0.000
46	A	63	TYR	0	0.012	0.001	7.517	-0.109	-0.109	0.000	0.000	0.000	0.000
47	A	64	PRO	0	0.007	0.004	9.786	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	65	GLU	-1	-0.871	-0.941	11.756	0.071	0.071	0.000	0.000	0.000	0.000
49	A	66	ALA	0	-0.026	-0.004	14.348	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	67	LEU	0	-0.098	-0.049	14.704	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	68	GLU	-1	-0.921	-0.955	17.770	0.158	0.158	0.000	0.000	0.000	0.000
52	A	69	GLN	0	-0.045	-0.025	16.063	0.072	0.072	0.000	0.000	0.000	0.000
53	A	70	GLY	0	-0.021	-0.022	18.869	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	71	ARG	1	0.858	0.904	19.580	-0.234	-0.234	0.000	0.000	0.000	0.000
55	A	72	GLY	0	-0.007	0.002	17.226	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	73	ASP	-1	-0.922	-0.958	11.802	0.884	0.884	0.000	0.000	0.000	0.000
57	A	74	PRO	0	-0.010	0.008	12.665	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	75	ILE	0	-0.043	-0.030	11.517	0.159	0.159	0.000	0.000	0.000	0.000
59	A	76	TYR	0	0.076	0.035	11.328	-0.126	-0.126	0.000	0.000	0.000	0.000
60	A	77	LEU	0	-0.003	-0.007	14.172	0.072	0.072	0.000	0.000	0.000	0.000
61	A	78	GLY	0	0.050	0.021	16.866	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	79	ILE	0	-0.049	-0.011	18.545	0.029	0.029	0.000	0.000	0.000	0.000
63	A	80	GLN	0	0.024	0.004	16.496	0.010	0.010	0.000	0.000	0.000	0.000
64	A	81	ASN	0	-0.084	-0.018	20.996	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	82	PRO	0	0.063	0.020	24.255	0.001	0.001	0.000	0.000	0.000	0.000
66	A	83	GLU	-1	-0.849	-0.934	17.155	0.160	0.160	0.000	0.000	0.000	0.000
67	A	84	MET	0	-0.025	-0.005	21.190	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	85	CYS	0	-0.035	-0.010	17.802	0.042	0.042	0.000	0.000	0.000	0.000
69	A	86	LEU	0	-0.006	-0.009	20.038	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	87	TYR	0	-0.010	-0.006	20.672	0.008	0.008	0.000	0.000	0.000	0.000
71	A	88	CYS	0	-0.026	0.017	23.108	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	89	GLU	-1	-0.917	-0.965	25.501	0.067	0.067	0.000	0.000	0.000	0.000
73	A	90	LYS	1	0.888	0.945	28.401	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	91	VAL	0	0.030	0.017	31.008	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	92	GLY	0	0.012	0.014	34.103	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	93	GLU	-1	-0.934	-0.981	35.438	0.067	0.067	0.000	0.000	0.000	0.000
77	A	94	GLN	0	-0.030	-0.017	34.120	0.006	0.006	0.000	0.000	0.000	0.000
78	A	95	PRO	0	-0.028	0.005	28.741	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	96	THR	0	0.004	0.010	30.043	0.003	0.003	0.000	0.000	0.000	0.000
80	A	97	LEU	0	-0.020	-0.012	24.194	0.003	0.003	0.000	0.000	0.000	0.000
81	A	98	GLN	0	-0.016	-0.014	26.370	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	99	LEU	0	0.018	-0.002	23.736	0.018	0.018	0.000	0.000	0.000	0.000
83	A	100	LYS	1	0.910	0.964	23.140	-0.089	-0.089	0.000	0.000	0.000	0.000
84	A	101	GLU	-1	-0.926	-0.964	23.029	0.042	0.042	0.000	0.000	0.000	0.000
85	A	102	GLN	0	-0.038	-0.036	17.715	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	103	LYS	1	0.952	0.981	16.597	0.069	0.069	0.000	0.000	0.000	0.000
87	A	104	ILE	0	0.083	0.019	12.776	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	105	MET	0	-0.036	-0.031	8.133	0.087	0.087	0.000	0.000	0.000	0.000
89	A	106	ASP	-1	-0.931	-0.942	11.896	-0.076	-0.076	0.000	0.000	0.000	0.000
90	A	107	LEU	0	0.016	0.007	13.744	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	108	TYR	0	-0.069	-0.037	3.541	-0.545	-0.277	0.005	-0.116	-0.158	0.000
92	A	109	GLY	0	-0.047	-0.033	9.179	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	110	GLN	0	-0.027	0.001	10.813	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	111	PRO	0	-0.033	-0.010	11.808	0.002	0.002	0.000	0.000	0.000	0.000
95	A	112	GLU	-1	-0.928	-0.958	13.215	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	113	PRO	0	-0.034	-0.023	13.456	0.032	0.032	0.000	0.000	0.000	0.000
97	A	114	VAL	0	0.039	0.027	14.821	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	115	LYS	1	0.997	0.977	17.500	-0.103	-0.103	0.000	0.000	0.000	0.000
99	A	116	PRO	0	0.014	0.009	19.470	0.022	0.022	0.000	0.000	0.000	0.000
100	A	117	PHE	0	0.006	-0.006	17.774	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	118	LEU	0	-0.033	-0.005	13.628	0.043	0.043	0.000	0.000	0.000	0.000
102	A	119	PHE	0	0.003	-0.013	16.860	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	120	TYR	0	0.054	0.033	16.659	0.072	0.072	0.000	0.000	0.000	0.000
104	A	121	ARG	1	0.842	0.891	13.578	-0.753	-0.753	0.000	0.000	0.000	0.000
105	A	122	ALA	0	0.028	0.019	16.713	0.053	0.053	0.000	0.000	0.000	0.000
106	A	123	LYS	1	0.925	0.964	13.041	-0.869	-0.869	0.000	0.000	0.000	0.000
107	A	124	THR	0	0.021	0.002	19.505	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	125	GLY	0	-0.005	-0.002	22.760	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	126	ARG	1	0.935	0.958	21.547	-0.250	-0.250	0.000	0.000	0.000	0.000
110	A	127	THR	0	-0.001	0.021	22.371	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	128	SER	0	-0.027	-0.024	18.646	0.057	0.057	0.000	0.000	0.000	0.000
112	A	129	THR	0	0.026	0.041	20.987	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	130	LEU	0	0.011	-0.013	18.564	0.042	0.042	0.000	0.000	0.000	0.000
114	A	131	GLU	-1	-0.755	-0.823	21.119	0.208	0.208	0.000	0.000	0.000	0.000
115	A	132	SER	0	-0.003	-0.013	21.269	0.023	0.023	0.000	0.000	0.000	0.000
116	A	133	VAL	0	-0.006	-0.002	17.689	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	134	ALA	0	-0.062	-0.028	21.144	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	135	PHE	0	-0.040	-0.030	23.671	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	136	PRO	0	0.029	0.007	25.513	0.009	0.009	0.000	0.000	0.000	0.000
120	A	137	ASP	-1	-0.878	-0.962	26.435	0.163	0.163	0.000	0.000	0.000	0.000
121	A	138	TRP	0	-0.036	-0.010	27.319	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	139	PHE	0	-0.022	-0.026	24.805	0.022	0.022	0.000	0.000	0.000	0.000
123	A	140	ILE	0	-0.003	0.002	22.109	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	141	ALA	0	-0.006	-0.017	25.945	0.009	0.009	0.000	0.000	0.000	0.000
125	A	142	SER	0	0.007	0.005	28.774	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	143	SER	0	0.035	0.001	30.843	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	144	LYS	1	0.928	0.971	34.479	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	145	ARG	1	0.811	0.853	35.803	-0.094	-0.094	0.000	0.000	0.000	0.000
129	A	146	ASP	-1	-0.829	-0.917	35.537	0.094	0.094	0.000	0.000	0.000	0.000
130	A	147	GLN	0	-0.092	-0.028	35.479	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	148	PRO	0	0.032	0.001	32.568	0.008	0.008	0.000	0.000	0.000	0.000
132	A	149	ILE	0	-0.041	-0.006	26.366	0.003	0.003	0.000	0.000	0.000	0.000
133	A	150	ILE	0	-0.025	-0.009	29.766	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	151	LEU	0	-0.002	-0.012	25.544	0.016	0.016	0.000	0.000	0.000	0.000
135	A	152	THR	0	-0.011	-0.005	29.435	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	153	SER	0	0.054	0.036	30.229	0.010	0.010	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.910	-0.928	32.289	0.105	0.105	0.000	0.000	0.000	0.000
138	A	155	LEU	0	0.024	0.008	28.483	0.006	0.006	0.000	0.000	0.000	0.000
139	A	156	GLY	0	-0.017	-0.013	32.609	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	157	LYS	1	0.843	0.909	34.389	-0.110	-0.110	0.000	0.000	0.000	0.000
141	A	158	SER	0	-0.050	-0.057	37.002	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	159	TYR	0	0.000	0.025	32.250	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	160	ASN	0	-0.031	-0.001	30.272	0.002	0.002	0.000	0.000	0.000	0.000
144	A	161	THR	0	0.061	0.012	27.083	0.002	0.002	0.000	0.000	0.000	0.000
145	A	162	ALA	0	-0.014	0.007	25.271	0.021	0.021	0.000	0.000	0.000	0.000
146	A	163	PHE	0	-0.010	-0.016	22.510	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	164	GLU	-1	-0.835	-0.917	22.280	0.281	0.281	0.000	0.000	0.000	0.000
148	A	165	LEU	0	0.008	-0.011	16.367	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	166	ASN	0	-0.078	-0.029	18.315	0.048	0.048	0.000	0.000	0.000	0.000
150	A	167	ILE	0	0.013	0.000	13.828	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	168	ASN	0	-0.046	-0.026	12.981	0.063	0.063	0.000	0.000	0.000	0.000
152	A	169	ASP	-1	-0.827	-0.891	9.781	1.044	1.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:SER)