FMO DATABASE

FMODB ID: XV291

Calculation Name: 4B8X-A-Xray13

Preferred Name:

Target Type:

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

ligand 3-letter code: CME

PDB ID: 4B8X

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L2A7

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	147
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1172821.800996
FMO2-HF: Nuclear repulsion	1116163.108152
FMO2-HF: Total energy	-56658.692844
FMO2-MP2: Total energy	-56817.926585

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:24:ACE)

Summations of interaction energy for fragment #1(A:24:ACE)

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.
2.231	3.037	-0.012	-0.394	-0.398	0

Interaction energy analysis for fragmet #1(A:24:ACE)

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 : 0.002

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].
3	A	26	VAL	0	0.004	0.014	3.849	1.044	1.813	-0.011	-0.387	-0.370
4	A	27	PRO	0	0.057	0.016	6.367	-0.039	-0.039	0.000	0.000	0.000
5	A	28	SER	0	0.033	0.011	7.316	0.022	0.022	0.000	0.000	0.000
6	A	29	MET	0	0.028	0.021	7.708	-0.019	-0.019	0.000	0.000	0.000
7	A	30	ALA	0	0.035	0.021	4.348	0.029	0.066	-0.001	-0.007	-0.028
8	A	31	ALA	0	0.029	0.023	6.341	0.202	0.202	0.000	0.000	0.000
9	A	32	ILE	0	0.016	0.006	9.432	0.042	0.042	0.000	0.000	0.000
10	A	33	THR	0	-0.012	-0.011	8.749	0.042	0.042	0.000	0.000	0.000
11	A	34	SER	0	-0.016	-0.024	8.265	0.097	0.097	0.000	0.000	0.000
12	A	35	ILE	0	0.019	0.019	10.787	0.026	0.026	0.000	0.000	0.000
13	A	36	MET	0	-0.041	-0.020	13.952	0.016	0.016	0.000	0.000	0.000
14	A	37	ARG	1	0.896	0.943	12.442	0.056	0.056	0.000	0.000	0.000
15	A	38	ALA	0	0.061	0.034	14.568	0.011	0.011	0.000	0.000	0.000
16	A	39	GLN	0	0.024	0.012	16.250	-0.003	-0.003	0.000	0.000	0.000
17	A	40	GLN	0	0.000	-0.007	17.277	0.002	0.002	0.000	0.000	0.000
18	A	41	ILE	0	-0.049	-0.018	15.710	0.001	0.001	0.000	0.000	0.000
19	A	42	LEU	0	0.048	0.029	19.852	0.001	0.001	0.000	0.000	0.000
20	A	43	LEU	0	-0.019	0.002	22.095	-0.001	-0.001	0.000	0.000	0.000
21	A	44	GLY	0	-0.019	-0.010	23.407	-0.001	-0.001	0.000	0.000	0.000
22	A	45	GLU	-1	-0.930	-0.966	23.605	0.037	0.037	0.000	0.000	0.000
23	A	46	VAL	0	0.005	0.000	26.141	-0.001	-0.001	0.000	0.000	0.000
24	A	47	ASP	-1	-0.857	-0.946	27.861	-0.012	-0.012	0.000	0.000	0.000
25	A	48	ALA	0	-0.089	-0.046	29.170	-0.001	-0.001	0.000	0.000	0.000
26	A	49	VAL	0	0.019	0.009	30.278	0.000	0.000	0.000	0.000	0.000
27	A	50	VAL	0	0.015	0.004	32.330	-0.001	-0.001	0.000	0.000	0.000
28	A	51	LYS	1	0.933	0.977	33.861	0.005	0.005	0.000	0.000	0.000
29	A	52	PRO	0	-0.040	-0.020	35.584	-0.002	-0.002	0.000	0.000	0.000
30	A	53	TYR	0	-0.030	-0.019	37.383	-0.002	-0.002	0.000	0.000	0.000
31	A	54	GLY	0	-0.054	-0.022	39.161	-0.001	-0.001	0.000	0.000	0.000
32	A	55	LEU	0	-0.073	-0.032	36.009	-0.003	-0.003	0.000	0.000	0.000
33	A	56	THR	0	-0.005	-0.009	32.030	0.000	0.000	0.000	0.000	0.000
34	A	57	PHE	0	0.114	0.041	27.698	0.001	0.001	0.000	0.000	0.000
35	A	58	ALA	0	0.056	0.039	30.875	0.001	0.001	0.000	0.000	0.000
36	A	59	ARG	1	0.790	0.883	32.044	0.011	0.011	0.000	0.000	0.000
37	A	60	TYR	0	0.003	-0.020	32.357	0.001	0.001	0.000	0.000	0.000
38	A	61	GLU	-1	-0.844	-0.936	29.120	-0.001	-0.001	0.000	0.000	0.000
39	A	62	ALA	0	-0.028	-0.013	33.737	0.001	0.001	0.000	0.000	0.000
40	A	63	LEU	0	-0.035	-0.020	36.756	0.000	0.000	0.000	0.000	0.000
41	A	64	VAL	0	0.072	0.038	34.931	0.001	0.001	0.000	0.000	0.000
42	A	65	LEU	0	0.021	0.023	36.228	0.001	0.001	0.000	0.000	0.000
43	A	66	LEU	0	-0.034	-0.012	37.837	0.000	0.000	0.000	0.000	0.000
44	A	67	THR	0	-0.119	-0.065	39.831	0.001	0.001	0.000	0.000	0.000
45	A	68	PHE	0	0.006	0.011	37.377	0.001	0.001	0.000	0.000	0.000
46	A	69	SER	0	-0.027	-0.004	41.191	-0.001	-0.001	0.000	0.000	0.000
47	A	70	LYS	1	1.002	0.990	43.380	-0.002	-0.002	0.000	0.000	0.000
48	A	71	SER	0	-0.020	-0.032	47.051	-0.001	-0.001	0.000	0.000	0.000
49	A	72	GLY	0	-0.021	0.003	45.281	0.000	0.000	0.000	0.000	0.000
50	A	73	GLU	-1	-0.969	-0.975	45.767	-0.002	-0.002	0.000	0.000	0.000
51	A	74	LEU	0	0.039	0.008	40.269	0.000	0.000	0.000	0.000	0.000
52	A	75	PRO	0	-0.010	-0.002	43.969	-0.001	-0.001	0.000	0.000	0.000
53	A	76	MET	0	0.035	0.009	41.929	0.000	0.000	0.000	0.000	0.000
54	A	77	SER	0	-0.020	-0.030	40.312	-0.001	-0.001	0.000	0.000	0.000
55	A	78	LYS	1	0.843	0.905	39.248	0.009	0.009	0.000	0.000	0.000
56	A	79	ILE	0	0.035	0.022	37.311	0.000	0.000	0.000	0.000	0.000
57	A	80	GLY	0	-0.006	-0.013	35.703	0.000	0.000	0.000	0.000	0.000
58	A	81	GLU	-1	-0.842	-0.914	34.268	-0.014	-0.014	0.000	0.000	0.000
59	A	82	ARG	1	0.907	0.955	33.624	0.005	0.005	0.000	0.000	0.000
60	A	83	LEU	0	0.028	0.008	31.801	0.002	0.002	0.000	0.000	0.000
61	A	84	MET	0	-0.009	0.023	28.984	-0.002	-0.002	0.000	0.000	0.000
62	A	85	VAL	0	-0.025	0.001	29.821	-0.005	-0.005	0.000	0.000	0.000
63	A	86	HIS	0	0.055	0.051	32.130	0.003	0.003	0.000	0.000	0.000
64	A	87	PRO	0	0.083	0.022	34.382	0.002	0.002	0.000	0.000	0.000
65	A	88	THR	0	-0.019	-0.042	36.749	0.002	0.002	0.000	0.000	0.000
66	A	89	SER	0	0.005	0.010	32.790	0.002	0.002	0.000	0.000	0.000
67	A	90	VAL	0	0.053	0.037	35.819	0.002	0.002	0.000	0.000	0.000
68	A	91	THR	0	-0.001	-0.004	37.877	0.002	0.002	0.000	0.000	0.000
69	A	92	ASN	0	-0.077	-0.030	37.217	0.003	0.003	0.000	0.000	0.000
70	A	93	THR	0	0.041	0.014	35.732	0.002	0.002	0.000	0.000	0.000
71	A	94	VAL	0	0.033	0.009	38.314	0.002	0.002	0.000	0.000	0.000
72	A	95	ASP	-1	-0.799	-0.884	41.604	-0.013	-0.013	0.000	0.000	0.000
73	A	96	ARG	1	0.853	0.918	39.242	0.015	0.015	0.000	0.000	0.000
74	A	97	LEU	0	0.048	0.029	39.054	0.001	0.001	0.000	0.000	0.000
75	A	98	VAL	0	-0.014	0.004	42.647	0.001	0.001	0.000	0.000	0.000
76	A	99	ARG	1	0.879	0.943	42.982	0.014	0.014	0.000	0.000	0.000
77	A	100	SER	0	-0.019	0.000	43.182	0.000	0.000	0.000	0.000	0.000
78	A	101	GLY	0	-0.021	-0.017	45.684	0.001	0.001	0.000	0.000	0.000
79	A	102	LEU	0	0.011	0.017	41.963	0.001	0.001	0.000	0.000	0.000
80	A	103	VAL	0	0.047	0.021	42.815	0.001	0.001	0.000	0.000	0.000
81	A	104	ALA	0	-0.039	-0.010	46.082	-0.001	-0.001	0.000	0.000	0.000
82	A	105	LYS	1	0.887	0.928	46.048	0.012	0.012	0.000	0.000	0.000
83	A	106	ARG	1	0.901	0.937	49.328	0.005	0.005	0.000	0.000	0.000
84	A	107	PRO	0	0.037	0.029	50.718	0.000	0.000	0.000	0.000	0.000
85	A	108	ASN	0	0.058	0.027	48.542	0.002	0.002	0.000	0.000	0.000
86	A	109	PRO	0	0.018	0.010	51.763	-0.001	-0.001	0.000	0.000	0.000
87	A	110	ASN	0	-0.084	-0.054	50.907	0.001	0.001	0.000	0.000	0.000
88	A	111	ASP	-1	-0.809	-0.860	50.594	-0.010	-0.010	0.000	0.000	0.000
89	A	112	GLY	0	-0.014	-0.001	53.435	0.000	0.000	0.000	0.000	0.000
90	A	113	ARG	1	0.811	0.860	46.136	0.011	0.011	0.000	0.000	0.000
91	A	114	GLY	0	0.060	0.029	47.942	0.000	0.000	0.000	0.000	0.000
92	A	115	THR	0	-0.065	-0.033	46.676	0.001	0.001	0.000	0.000	0.000
93	A	116	LEU	0	0.017	0.015	46.403	-0.001	-0.001	0.000	0.000	0.000
94	A	117	ALA	0	-0.018	-0.016	43.762	0.000	0.000	0.000	0.000	0.000
95	A	118	THR	0	0.011	-0.001	45.637	0.001	0.001	0.000	0.000	0.000
96	A	119	ILE	0	-0.032	-0.001	42.422	-0.001	-0.001	0.000	0.000	0.000
97	A	120	THR	0	-0.055	-0.041	45.906	0.001	0.001	0.000	0.000	0.000
98	A	121	ASP	-1	-0.837	-0.932	47.417	0.005	0.005	0.000	0.000	0.000
99	A	122	LYS	1	0.938	0.981	46.841	0.000	0.000	0.000	0.000	0.000
100	A	123	GLY	0	0.019	-0.009	44.233	0.000	0.000	0.000	0.000	0.000
101	A	124	ARG	1	0.925	0.962	43.231	-0.005	-0.005	0.000	0.000	0.000
102	A	125	GLU	-1	-0.885	-0.933	43.877	0.008	0.008	0.000	0.000	0.000
103	A	126	VAL	0	-0.038	-0.021	40.563	0.001	0.001	0.000	0.000	0.000
104	A	127	VAL	0	-0.020	-0.011	37.928	0.001	0.001	0.000	0.000	0.000
105	A	128	GLU	-1	-0.936	-0.954	38.959	0.016	0.016	0.000	0.000	0.000
106	A	129	ALA	0	0.000	0.000	39.999	0.002	0.002	0.000	0.000	0.000
107	A	130	ALA	0	0.003	-0.004	36.157	0.002	0.002	0.000	0.000	0.000
108	A	131	THR	0	0.012	0.009	35.111	0.002	0.002	0.000	0.000	0.000
109	A	132	ARG	1	0.867	0.950	35.162	-0.023	-0.023	0.000	0.000	0.000
110	A	133	ASP	-1	-0.810	-0.895	35.108	0.022	0.022	0.000	0.000	0.000
111	A	134	LEU	0	-0.013	-0.019	30.046	0.002	0.002	0.000	0.000	0.000
112	A	135	MET	0	-0.014	-0.012	30.815	0.004	0.004	0.000	0.000	0.000
113	A	136	ALA	0	-0.066	-0.014	31.928	0.004	0.004	0.000	0.000	0.000
114	A	137	MET	0	-0.066	0.008	27.205	0.002	0.002	0.000	0.000	0.000
115	A	138	ASP	-1	-0.863	-0.933	26.683	0.066	0.066	0.000	0.000	0.000
116	A	139	PHE	0	-0.043	-0.047	26.135	0.002	0.002	0.000	0.000	0.000
117	A	140	GLY	0	-0.003	-0.007	24.080	-0.002	-0.002	0.000	0.000	0.000
118	A	141	LEU	0	-0.058	-0.044	20.052	0.008	0.008	0.000	0.000	0.000
119	A	142	GLY	0	0.073	0.037	22.902	0.009	0.009	0.000	0.000	0.000
120	A	143	ALA	0	-0.091	-0.041	20.917	0.002	0.002	0.000	0.000	0.000
121	A	144	TYR	0	-0.043	-0.003	15.592	0.025	0.025	0.000	0.000	0.000
122	A	145	ASP	-1	-0.800	-0.892	21.453	0.132	0.132	0.000	0.000	0.000
123	A	146	ALA	0	-0.010	-0.038	23.080	0.001	0.001	0.000	0.000	0.000
124	A	147	GLU	-1	-0.971	-0.972	21.491	0.151	0.151	0.000	0.000	0.000
125	A	148	GLU	-1	-0.829	-0.921	18.444	0.206	0.206	0.000	0.000	0.000
126	A	149	CME	0	-0.104	-0.056	19.552	-0.005	-0.005	0.000	0.000	0.000
127	A	150	GLY	0	-0.021	-0.011	21.822	-0.010	-0.010	0.000	0.000	0.000
128	A	151	GLU	-1	-0.906	-0.954	17.849	0.155	0.155	0.000	0.000	0.000
129	A	152	ILE	0	-0.021	-0.009	16.647	-0.006	-0.006	0.000	0.000	0.000
130	A	153	PHE	0	-0.045	-0.025	18.574	-0.018	-0.018	0.000	0.000	0.000
131	A	154	ALA	0	0.002	-0.009	20.895	-0.012	-0.012	0.000	0.000	0.000
132	A	155	MET	0	-0.048	-0.015	14.439	-0.001	-0.001	0.000	0.000	0.000
133	A	156	LEU	0	-0.031	-0.019	15.796	-0.017	-0.017	0.000	0.000	0.000
134	A	157	ARG	1	0.939	0.987	19.037	-0.051	-0.051	0.000	0.000	0.000
135	A	158	PRO	0	0.002	-0.010	20.092	-0.011	-0.011	0.000	0.000	0.000
136	A	159	LEU	0	-0.008	-0.003	17.843	-0.010	-0.010	0.000	0.000	0.000
137	A	160	ARG	1	0.905	0.936	21.171	-0.024	-0.024	0.000	0.000	0.000
138	A	161	VAL	0	-0.037	-0.011	24.135	-0.002	-0.002	0.000	0.000	0.000
139	A	162	ALA	0	-0.029	-0.005	23.920	-0.003	-0.003	0.000	0.000	0.000
140	A	163	ALA	0	-0.052	-0.020	24.898	-0.005	-0.005	0.000	0.000	0.000
141	A	164	GLY	0	0.026	0.014	26.739	-0.002	-0.002	0.000	0.000	0.000
142	A	165	ASP	-1	-0.869	-0.923	26.464	-0.002	-0.002	0.000	0.000	0.000
143	A	166	PHE	0	-0.121	-0.079	26.048	0.005	0.005	0.000	0.000	0.000
144	A	167	ASP	-1	-0.932	-0.955	31.045	0.006	0.006	0.000	0.000	0.000
145	A	168	GLU	-1	-0.962	-0.973	33.983	0.002	0.002	0.000	0.000	0.000
146	A	169	NME	0	-0.054	-0.019	36.845	-0.002	-0.002	0.000	0.000	0.000
147	A	1169	CL-	-1	-0.883	-0.907	45.215	-0.012	-0.012	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ACE)