FMO DATABASE

FMODB ID: XNZ3Q

Calculation Name: 3H7H-B-Xray42

Preferred Name:

Target Type:

Ligand Name: beta-mercaptoethanol

ligand 3-letter code: BME

PDB ID: 3H7H

Chain ID: B

ChEMBL ID:

UniProt ID: P63272

Base Structure: X-ray

Registration Date: 2019-02-15

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	172
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-864733.45338
FMO2-HF: Nuclear repulsion	820195.211862
FMO2-HF: Total energy	-44538.241518
FMO2-MP2: Total energy	-44664.640609

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(B:174:ACE)

Summations of interaction energy for fragment #1(B:174: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.
0.45	1.422	-0.002	-0.448	-0.521	0

Interaction energy analysis for fragmet #1(B:174:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	176	ASP	-1	-0.814	-0.894	3.806	-0.173	0.566	-0.012	-0.300	-0.426	0.001
4	B	177	PRO	0	-0.044	-0.008	6.919	-0.005	-0.005	0.000	0.000	0.000	0.000
5	B	178	ASN	0	0.021	-0.011	10.348	0.041	0.041	0.000	0.000	0.000	0.000
6	B	179	LEU	0	0.036	0.013	13.674	0.049	0.049	0.000	0.000	0.000	0.000
7	B	180	TRP	0	-0.014	-0.016	15.754	0.009	0.009	0.000	0.000	0.000	0.000
8	B	181	THR	0	0.008	0.014	20.174	0.020	0.020	0.000	0.000	0.000	0.000
9	B	182	VAL	0	-0.004	-0.010	23.525	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	183	LYS	1	0.949	0.971	26.163	0.090	0.090	0.000	0.000	0.000	0.000
11	B	184	CYS	0	-0.019	-0.007	29.309	0.002	0.002	0.000	0.000	0.000	0.000
12	B	185	LYS	1	0.900	0.961	31.260	0.032	0.032	0.000	0.000	0.000	0.000
13	B	186	ILE	0	0.028	0.006	34.179	0.000	0.000	0.000	0.000	0.000	0.000
14	B	187	GLY	0	0.012	0.009	34.663	0.003	0.003	0.000	0.000	0.000	0.000
15	B	188	GLU	-1	-0.800	-0.862	33.983	-0.024	-0.024	0.000	0.000	0.000	0.000
16	B	189	GLU	-1	-0.740	-0.847	29.004	-0.045	-0.045	0.000	0.000	0.000	0.000
17	B	190	ARG	1	0.918	0.950	28.855	0.023	0.023	0.000	0.000	0.000	0.000
18	B	191	ALA	0	0.030	0.022	29.357	0.002	0.002	0.000	0.000	0.000	0.000
19	B	192	THR	0	0.020	-0.016	27.989	0.003	0.003	0.000	0.000	0.000	0.000
20	B	193	ALA	0	0.020	0.016	24.936	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	194	ILE	0	0.007	0.008	25.614	0.003	0.003	0.000	0.000	0.000	0.000
22	B	195	SER	0	-0.023	-0.013	27.744	0.006	0.006	0.000	0.000	0.000	0.000
23	B	196	LEU	0	0.029	0.008	23.767	0.002	0.002	0.000	0.000	0.000	0.000
24	B	197	MET	0	0.004	0.020	21.010	0.000	0.000	0.000	0.000	0.000	0.000
25	B	198	ARG	1	0.937	0.966	24.423	0.005	0.005	0.000	0.000	0.000	0.000
26	B	199	LYS	1	0.850	0.931	25.558	0.046	0.046	0.000	0.000	0.000	0.000
27	B	200	PHE	0	0.006	0.000	17.454	0.002	0.002	0.000	0.000	0.000	0.000
28	B	201	ILE	0	0.015	0.008	22.715	0.006	0.006	0.000	0.000	0.000	0.000
29	B	202	ALA	0	-0.005	0.006	24.240	0.005	0.005	0.000	0.000	0.000	0.000
30	B	203	TYR	0	0.008	0.039	24.142	0.002	0.002	0.000	0.000	0.000	0.000
31	B	204	GLN	0	-0.018	0.012	20.963	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	205	PHE	0	-0.026	-0.004	21.699	0.009	0.009	0.000	0.000	0.000	0.000
33	B	206	THR	0	-0.007	-0.001	23.973	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	207	ASP	-1	-0.785	-0.857	23.273	0.016	0.016	0.000	0.000	0.000	0.000
35	B	208	THR	0	-0.074	-0.040	23.333	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	209	PRO	0	-0.008	0.034	19.252	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	210	LEU	0	0.005	0.000	20.068	-0.016	-0.016	0.000	0.000	0.000	0.000
38	B	211	GLN	0	-0.052	-0.042	15.342	0.005	0.005	0.000	0.000	0.000	0.000
39	B	212	ILE	0	-0.048	-0.017	14.807	-0.030	-0.030	0.000	0.000	0.000	0.000
40	B	213	LYS	1	0.843	0.907	10.730	0.126	0.126	0.000	0.000	0.000	0.000
41	B	214	SER	0	0.008	-0.005	14.765	0.030	0.030	0.000	0.000	0.000	0.000
42	B	215	VAL	0	-0.014	-0.016	17.451	-0.019	-0.019	0.000	0.000	0.000	0.000
43	B	216	VAL	0	0.011	0.013	19.056	0.013	0.013	0.000	0.000	0.000	0.000
44	B	217	ALA	0	0.022	0.000	21.861	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	218	PRO	0	-0.004	0.009	23.864	0.008	0.008	0.000	0.000	0.000	0.000
46	B	219	GLU	-1	-0.882	-0.936	26.272	-0.026	-0.026	0.000	0.000	0.000	0.000
47	B	220	HIS	0	0.007	-0.008	29.716	0.001	0.001	0.000	0.000	0.000	0.000
48	B	221	VAL	0	-0.042	-0.001	26.819	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	222	LYS	1	0.974	0.989	30.147	0.047	0.047	0.000	0.000	0.000	0.000
50	B	223	GLY	0	0.022	0.014	32.400	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	224	TYR	0	-0.057	-0.019	25.475	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	225	ILE	0	0.028	0.033	24.718	0.006	0.006	0.000	0.000	0.000	0.000
53	B	226	TYR	0	0.029	0.008	20.364	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	227	VAL	0	-0.012	-0.014	18.780	0.014	0.014	0.000	0.000	0.000	0.000
55	B	228	GLU	-1	-0.799	-0.877	12.437	-0.226	-0.226	0.000	0.000	0.000	0.000
56	B	229	ALA	0	-0.025	-0.025	14.003	0.039	0.039	0.000	0.000	0.000	0.000
57	B	230	TYR	0	0.040	0.021	6.103	0.217	0.217	0.000	0.000	0.000	0.000
58	B	231	LYS	1	0.925	0.963	12.336	0.226	0.226	0.000	0.000	0.000	0.000
59	B	232	GLN	0	0.120	0.054	15.738	0.047	0.047	0.000	0.000	0.000	0.000
60	B	233	THR	0	0.014	-0.007	19.224	0.013	0.013	0.000	0.000	0.000	0.000
61	B	234	HIS	0	0.039	0.032	13.845	0.004	0.004	0.000	0.000	0.000	0.000
62	B	235	VAL	0	0.068	0.044	18.661	0.020	0.020	0.000	0.000	0.000	0.000
63	B	236	LYS	1	0.949	0.992	20.695	0.110	0.110	0.000	0.000	0.000	0.000
64	B	237	GLN	0	0.037	0.023	21.257	0.009	0.009	0.000	0.000	0.000	0.000
65	B	238	ALA	0	0.014	0.027	21.137	0.012	0.012	0.000	0.000	0.000	0.000
66	B	239	ILE	0	-0.012	-0.001	23.204	0.011	0.011	0.000	0.000	0.000	0.000
67	B	240	GLU	-1	-0.826	-0.900	26.067	-0.048	-0.048	0.000	0.000	0.000	0.000
68	B	241	GLY	0	0.015	0.003	28.488	0.005	0.005	0.000	0.000	0.000	0.000
69	B	242	VAL	0	-0.038	-0.009	27.755	0.005	0.005	0.000	0.000	0.000	0.000
70	B	243	GLY	0	0.040	0.009	31.008	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	244	ASN	0	-0.039	-0.035	32.114	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	245	LEU	0	0.033	0.015	26.671	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	246	ARG	1	0.975	1.012	30.537	0.037	0.037	0.000	0.000	0.000	0.000
74	B	247	LEU	0	0.000	-0.007	32.933	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	248	GLY	0	0.017	0.022	29.166	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	249	TYR	0	-0.045	-0.005	27.515	-0.008	-0.008	0.000	0.000	0.000	0.000
77	B	250	TRP	0	-0.021	-0.030	27.939	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	251	ASN	0	-0.014	-0.001	27.155	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	252	GLN	0	-0.016	0.013	23.032	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	253	GLN	0	-0.021	0.008	23.981	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	254	MET	0	-0.014	0.004	17.305	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	255	VAL	0	0.019	0.008	18.657	0.018	0.018	0.000	0.000	0.000	0.000
83	B	256	PRO	0	0.025	0.026	18.287	-0.040	-0.040	0.000	0.000	0.000	0.000
84	B	257	ILE	0	0.098	0.019	13.043	0.015	0.015	0.000	0.000	0.000	0.000
85	B	258	LYS	1	0.942	0.972	16.387	0.211	0.211	0.000	0.000	0.000	0.000
86	B	259	GLU	-1	-0.844	-0.908	18.578	-0.133	-0.133	0.000	0.000	0.000	0.000
87	B	260	MET	0	-0.022	0.003	12.586	0.008	0.008	0.000	0.000	0.000	0.000
88	B	261	THR	0	0.028	0.027	16.492	0.011	0.011	0.000	0.000	0.000	0.000
89	B	262	ASP	-1	-0.840	-0.914	18.561	-0.095	-0.095	0.000	0.000	0.000	0.000
90	B	263	VAL	0	-0.027	0.003	19.693	0.015	0.015	0.000	0.000	0.000	0.000
91	B	264	LEU	0	-0.010	-0.004	16.961	0.015	0.015	0.000	0.000	0.000	0.000
92	B	265	LYS	1	0.936	0.988	21.348	0.081	0.081	0.000	0.000	0.000	0.000
93	B	266	VAL	0	-0.032	-0.017	23.994	0.002	0.002	0.000	0.000	0.000	0.000
94	B	267	VAL	0	0.000	-0.001	27.171	0.001	0.001	0.000	0.000	0.000	0.000
95	B	268	LYS	1	0.932	0.952	30.259	0.022	0.022	0.000	0.000	0.000	0.000
96	B	269	GLU	-1	-0.925	-0.950	33.331	-0.030	-0.030	0.000	0.000	0.000	0.000
97	B	270	NME	0	0.009	0.013	36.547	0.002	0.002	0.000	0.000	0.000	0.000
98	A	134	HOH	0	0.034	0.018	23.811	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	173	HOH	0	-0.022	-0.012	20.516	0.005	0.005	0.000	0.000	0.000	0.000
100	B	278	HOH	0	-0.024	-0.017	19.852	0.004	0.004	0.000	0.000	0.000	0.000
101	B	280	HOH	0	-0.010	-0.023	13.541	-0.025	-0.025	0.000	0.000	0.000	0.000
102	B	281	HOH	0	0.005	0.000	20.226	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	282	HOH	0	-0.023	-0.036	27.693	0.004	0.004	0.000	0.000	0.000	0.000
104	B	283	HOH	0	-0.013	-0.008	24.021	0.004	0.004	0.000	0.000	0.000	0.000
105	B	284	HOH	0	-0.019	-0.031	19.536	0.001	0.001	0.000	0.000	0.000	0.000
106	B	286	HOH	0	0.025	0.024	28.454	0.001	0.001	0.000	0.000	0.000	0.000
107	B	287	HOH	0	0.009	0.011	33.443	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	289	HOH	0	-0.069	-0.036	23.666	0.003	0.003	0.000	0.000	0.000	0.000
109	B	290	HOH	0	0.028	0.022	17.682	0.002	0.002	0.000	0.000	0.000	0.000
110	B	292	HOH	0	-0.053	-0.067	26.426	0.003	0.003	0.000	0.000	0.000	0.000
111	B	293	HOH	0	0.032	0.023	17.057	0.008	0.008	0.000	0.000	0.000	0.000
112	B	294	HOH	0	-0.014	-0.006	25.306	0.001	0.001	0.000	0.000	0.000	0.000
113	B	295	HOH	0	-0.029	-0.021	36.106	0.001	0.001	0.000	0.000	0.000	0.000
114	B	296	HOH	0	-0.023	-0.013	28.829	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	297	HOH	0	-0.013	-0.009	31.785	0.002	0.002	0.000	0.000	0.000	0.000
116	B	298	HOH	0	-0.017	-0.011	35.491	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	299	HOH	0	-0.027	-0.029	35.693	0.001	0.001	0.000	0.000	0.000	0.000
118	B	300	HOH	0	-0.061	-0.041	33.220	0.001	0.001	0.000	0.000	0.000	0.000
119	B	301	HOH	0	0.008	0.011	29.782	0.000	0.000	0.000	0.000	0.000	0.000
120	B	302	HOH	0	0.031	0.015	27.914	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	303	HOH	0	0.003	0.000	21.913	0.000	0.000	0.000	0.000	0.000	0.000
122	B	304	HOH	0	-0.038	-0.033	31.695	0.001	0.001	0.000	0.000	0.000	0.000
123	B	305	HOH	0	-0.048	-0.030	34.212	0.002	0.002	0.000	0.000	0.000	0.000
124	B	306	HOH	0	-0.029	-0.030	39.099	0.000	0.000	0.000	0.000	0.000	0.000
125	B	307	HOH	0	-0.009	-0.010	30.886	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	309	HOH	0	-0.042	-0.023	29.168	0.001	0.001	0.000	0.000	0.000	0.000
127	B	310	HOH	0	-0.015	-0.017	26.401	0.001	0.001	0.000	0.000	0.000	0.000
128	B	311	HOH	0	-0.035	-0.029	33.514	0.000	0.000	0.000	0.000	0.000	0.000
129	B	312	HOH	0	-0.024	-0.027	16.696	0.002	0.002	0.000	0.000	0.000	0.000
130	B	313	HOH	0	0.005	-0.001	26.682	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	314	HOH	0	-0.019	-0.018	19.017	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	315	HOH	0	0.025	0.018	29.923	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	316	HOH	0	-0.034	-0.027	24.359	0.002	0.002	0.000	0.000	0.000	0.000
134	B	318	HOH	0	-0.014	-0.013	27.958	0.000	0.000	0.000	0.000	0.000	0.000
135	B	319	HOH	0	-0.025	-0.016	25.888	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	320	HOH	0	-0.035	-0.023	20.718	0.001	0.001	0.000	0.000	0.000	0.000
137	B	321	HOH	0	-0.033	-0.022	5.775	0.126	0.126	0.000	0.000	0.000	0.000
138	B	323	HOH	0	0.002	0.006	12.300	0.003	0.003	0.000	0.000	0.000	0.000
139	B	324	HOH	0	-0.040	-0.030	26.992	0.001	0.001	0.000	0.000	0.000	0.000
140	B	326	HOH	0	0.038	0.023	42.373	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	327	HOH	0	0.040	0.017	31.953	0.000	0.000	0.000	0.000	0.000	0.000
142	B	333	HOH	0	0.036	0.024	33.423	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	335	HOH	0	-0.026	-0.018	21.657	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	336	HOH	0	0.032	0.008	19.913	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	338	HOH	0	-0.021	-0.037	30.465	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	339	HOH	0	0.020	0.012	9.018	0.052	0.052	0.000	0.000	0.000	0.000
147	B	341	HOH	0	0.020	0.014	27.016	0.001	0.001	0.000	0.000	0.000	0.000
148	B	346	HOH	0	-0.048	-0.030	3.683	-0.495	-0.262	0.010	-0.148	-0.095	-0.001
149	B	347	HOH	0	-0.030	-0.024	32.227	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	348	HOH	0	-0.024	-0.013	10.824	0.039	0.039	0.000	0.000	0.000	0.000
151	B	349	HOH	0	-0.023	-0.028	30.102	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	350	HOH	0	0.011	-0.002	24.550	0.003	0.003	0.000	0.000	0.000	0.000
153	B	352	HOH	0	-0.048	-0.035	39.071	0.001	0.001	0.000	0.000	0.000	0.000
154	B	353	HOH	0	-0.006	-0.008	32.283	0.001	0.001	0.000	0.000	0.000	0.000
155	B	354	HOH	0	-0.009	-0.002	32.280	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	357	HOH	0	-0.019	-0.018	31.468	0.002	0.002	0.000	0.000	0.000	0.000
157	B	359	HOH	0	-0.025	-0.029	20.545	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	362	HOH	0	-0.055	-0.034	21.686	0.002	0.002	0.000	0.000	0.000	0.000
159	B	364	HOH	0	-0.023	-0.011	31.389	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	369	HOH	0	0.039	0.036	10.221	-0.036	-0.036	0.000	0.000	0.000	0.000
161	B	372	HOH	0	-0.034	-0.020	22.952	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	373	HOH	0	-0.026	-0.023	32.552	0.002	0.002	0.000	0.000	0.000	0.000
163	B	377	HOH	0	-0.022	-0.013	32.147	0.001	0.001	0.000	0.000	0.000	0.000
164	B	379	HOH	0	-0.007	-0.001	26.190	0.003	0.003	0.000	0.000	0.000	0.000
165	B	381	HOH	0	-0.001	-0.006	15.313	0.006	0.006	0.000	0.000	0.000	0.000
166	B	382	HOH	0	0.005	-0.002	25.850	0.001	0.001	0.000	0.000	0.000	0.000
167	B	383	HOH	0	-0.024	-0.025	27.340	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	384	HOH	0	0.003	-0.002	32.443	0.000	0.000	0.000	0.000	0.000	0.000
169	B	385	HOH	0	0.017	0.012	28.095	0.003	0.003	0.000	0.000	0.000	0.000
170	B	386	HOH	0	-0.035	-0.024	19.084	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	387	HOH	0	-0.020	-0.025	29.182	0.000	0.000	0.000	0.000	0.000	0.000
172	B	388	HOH	0	-0.003	-0.008	14.935	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:174:ACE)