FMO DATABASE

FMODB ID: P8GJY

Calculation Name: 3HH7-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HH7

Chain ID: A

ChEMBL ID:

UniProt ID: A8N286

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	107
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-466536.253327
FMO2-HF: Nuclear repulsion	434666.937781
FMO2-HF: Total energy	-31869.315546
FMO2-MP2: Total energy	-31954.450149

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:1:THR)

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

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.
-24.515	-13.072	19.417	-12.731	-18.126	-0.046

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.018

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

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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	24	CYS	0	-0.013	-0.005	2.905	-0.067	0.612	2.526	-0.301	-2.904	0.000
4	A	4	TYR	0	-0.049	-0.038	4.512	0.283	0.329	-0.001	-0.015	-0.031	0.000
5	A	5	ASN	0	0.065	0.027	7.955	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.018	0.046	10.126	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.061	0.045	13.665	0.005	0.005	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.026	-0.031	16.270	0.064	0.064	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.023	-0.008	17.692	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.014	0.002	17.558	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.040	0.009	17.920	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.757	-0.843	13.587	-0.247	-0.247	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.011	-0.005	12.201	0.083	0.083	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.078	-0.040	7.701	0.031	0.031	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.749	-0.845	6.391	-1.786	-1.786	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.014	-0.019	3.606	-1.039	-0.819	0.001	-0.053	-0.167	0.000
17	A	41	CYS	0	-0.150	-0.059	2.247	-1.353	-0.388	2.878	-1.064	-2.778	-0.004
18	A	18	PRO	0	0.011	0.006	4.103	0.016	0.154	-0.001	-0.016	-0.121	0.000
19	A	19	ASP	-1	-0.855	-0.924	5.960	-0.452	-0.452	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.033	0.006	4.756	-1.379	-1.262	-0.001	-0.004	-0.111	0.000
21	A	21	GLY	0	-0.040	0.000	4.588	-0.301	-0.225	-0.001	-0.006	-0.069	0.000
22	A	22	TYR	0	-0.004	-0.004	3.586	-0.035	0.475	0.009	-0.129	-0.390	0.000
23	A	23	PHE	0	-0.074	-0.044	2.225	-9.478	-6.886	2.813	-2.746	-2.659	-0.030
24	A	25	TYR	0	-0.058	-0.074	4.854	0.385	0.429	-0.001	-0.005	-0.038	0.000
25	A	26	LYS	1	0.849	0.918	8.596	0.349	0.349	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.020	0.028	11.819	0.096	0.096	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.005	0.001	15.041	0.010	0.010	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.044	0.018	17.136	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.005	0.002	21.606	0.010	0.010	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.914	-0.950	24.943	-0.274	-0.274	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.095	0.031	26.606	0.013	0.013	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.846	0.900	30.273	0.151	0.151	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.938	-0.940	25.682	-0.230	-0.230	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.038	-0.018	24.178	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.902	0.944	20.567	0.363	0.363	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.003	-0.013	14.859	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.852	-0.870	13.299	-0.774	-0.774	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.741	0.857	9.857	0.555	0.555	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.069	0.040	7.872	0.089	0.089	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.013	-0.012	5.329	0.708	0.708	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.061	0.035	6.006	-0.660	-0.660	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.070	-0.045	8.458	0.312	0.312	0.000	0.000	0.000	0.000
43	A	57	CYS	0	-0.016	0.002	8.800	-0.250	-0.250	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.007	0.006	10.907	0.086	0.086	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.778	-0.883	14.152	-0.327	-0.327	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.046	0.000	17.724	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.019	-0.013	19.531	0.044	0.044	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.068	0.032	22.442	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.002	0.026	24.998	0.027	0.027	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.010	0.009	21.269	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.846	0.916	21.138	0.264	0.264	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.016	-0.045	15.253	0.018	0.018	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.050	0.024	13.286	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.054	-0.009	10.667	0.072	0.072	0.000	0.000	0.000	0.000
55	A	63	CYS	0	-0.052	0.001	6.061	0.194	0.194	0.000	0.000	0.000	0.000
56	A	59	ARG	1	1.054	1.009	4.153	-0.064	0.137	-0.001	-0.017	-0.183	0.000
57	A	60	ARG	1	0.949	0.990	3.087	-1.416	-0.446	0.108	-0.397	-0.680	-0.004
58	A	61	ASP	-1	-0.665	-0.827	2.444	2.714	4.187	2.030	-1.614	-1.890	-0.017
59	A	62	LYS	1	0.838	0.938	4.761	0.228	0.294	-0.001	-0.011	-0.053	0.000
60	A	64	ASN	0	0.014	-0.003	7.128	0.081	0.081	0.000	0.000	0.000	0.000
61	A	65	GLN	-1	-0.776	-0.852	9.080	-0.430	-0.430	0.000	0.000	0.000	0.000
62	A	66	HOH	0	-0.044	-0.037	2.227	0.185	1.983	1.531	-1.779	-1.550	-0.014
63	A	67	HOH	0	0.028	0.021	26.113	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	68	HOH	0	0.019	0.005	13.272	0.037	0.037	0.000	0.000	0.000	0.000
65	A	69	HOH	0	-0.029	-0.031	13.438	0.001	0.001	0.000	0.000	0.000	0.000
66	A	70	HOH	0	0.005	0.009	17.672	0.011	0.011	0.000	0.000	0.000	0.000
67	A	71	HOH	0	-0.044	-0.028	28.896	0.004	0.004	0.000	0.000	0.000	0.000
68	A	72	HOH	0	-0.032	-0.033	10.499	0.054	0.054	0.000	0.000	0.000	0.000
69	A	73	HOH	0	0.006	-0.001	10.463	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	75	HOH	0	-0.050	-0.032	20.644	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	76	HOH	0	-0.040	-0.031	27.561	0.006	0.006	0.000	0.000	0.000	0.000
72	A	77	HOH	0	-0.015	-0.022	8.596	0.033	0.033	0.000	0.000	0.000	0.000
73	A	78	HOH	0	0.038	0.020	9.279	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	79	HOH	0	-0.052	-0.030	14.068	0.022	0.022	0.000	0.000	0.000	0.000
75	A	80	HOH	0	0.010	0.009	20.329	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	81	HOH	0	0.029	0.015	7.931	-0.133	-0.133	0.000	0.000	0.000	0.000
77	A	83	HOH	0	-0.023	-0.021	15.519	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	84	HOH	0	-0.032	-0.012	21.149	0.015	0.015	0.000	0.000	0.000	0.000
79	A	86	HOH	0	-0.037	-0.030	11.982	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	87	HOH	0	-0.052	-0.055	8.783	0.153	0.153	0.000	0.000	0.000	0.000
81	A	88	HOH	0	0.026	0.006	16.309	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	90	HOH	0	0.053	0.054	19.009	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	92	HOH	0	0.006	0.007	18.109	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	93	HOH	0	0.027	0.018	16.425	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	94	HOH	0	-0.018	-0.011	2.065	-1.752	-0.351	2.033	-1.741	-1.693	0.004
86	A	95	HOH	0	0.027	0.017	37.081	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	97	HOH	0	-0.032	-0.028	17.444	0.003	0.003	0.000	0.000	0.000	0.000
88	A	98	HOH	0	-0.013	-0.011	10.705	0.071	0.071	0.000	0.000	0.000	0.000
89	A	99	HOH	0	-0.047	-0.031	2.235	-1.162	0.079	0.788	-0.954	-1.074	0.007
90	A	102	HOH	0	-0.040	-0.023	22.566	0.004	0.004	0.000	0.000	0.000	0.000
91	A	103	HOH	0	-0.045	-0.033	2.169	-7.938	-9.032	4.707	-1.879	-1.735	0.012
92	A	104	HOH	0	0.009	-0.004	18.736	0.019	0.019	0.000	0.000	0.000	0.000
93	A	105	HOH	0	-0.030	-0.015	22.414	0.009	0.009	0.000	0.000	0.000	0.000
94	A	106	HOH	0	-0.002	-0.003	10.637	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	107	HOH	0	0.009	-0.016	24.994	0.002	0.002	0.000	0.000	0.000	0.000
96	A	108	HOH	0	0.008	-0.002	15.676	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	110	HOH	0	0.030	0.017	12.755	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	113	HOH	0	-0.002	0.006	27.698	0.001	0.001	0.000	0.000	0.000	0.000
99	A	114	HOH	0	-0.025	-0.013	10.539	0.054	0.054	0.000	0.000	0.000	0.000
100	A	116	HOH	0	0.036	0.031	21.893	0.003	0.003	0.000	0.000	0.000	0.000
101	A	118	HOH	0	0.001	-0.002	11.191	0.045	0.045	0.000	0.000	0.000	0.000
102	A	119	HOH	0	0.018	-0.001	21.879	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	121	HOH	0	0.027	0.025	15.914	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	122	HOH	0	-0.046	-0.035	15.056	0.021	0.021	0.000	0.000	0.000	0.000
105	A	123	HOH	0	-0.039	-0.028	17.408	0.012	0.012	0.000	0.000	0.000	0.000
106	A	124	HOH	0	-0.042	-0.036	5.841	-0.443	-0.443	0.000	0.000	0.000	0.000
107	B	108	HOH	0	-0.027	-0.020	23.588	0.008	0.008	0.000	0.000	0.000	0.000

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