FMO DATABASE

FMODB ID: X632Z

Calculation Name: 1V70-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V70

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SM39

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	106
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-771159.568994
FMO2-HF: Nuclear repulsion	730720.404232
FMO2-HF: Total energy	-40439.164762
FMO2-MP2: Total energy	-40556.328999

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:MET)

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

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.
70.13	73.701	0.858	-1.359	-3.072	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.927

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	3	ILE	0	0.058	0.018	2.510	-0.361	3.125	0.857	-1.330	-3.014	-0.007
4	A	4	LYS	1	0.921	0.943	4.010	32.796	32.881	0.001	-0.029	-0.058	0.000
5	A	5	ASP	-1	-0.793	-0.872	7.793	-19.375	-19.375	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.031	-0.020	10.662	0.672	0.672	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.950	0.973	13.172	19.159	19.159	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.932	0.974	12.224	21.625	21.625	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.068	-0.040	11.416	0.101	0.101	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.030	0.037	15.572	0.534	0.534	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.968	0.985	18.750	14.636	14.636	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.064	0.019	21.807	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.054	-0.024	25.173	0.206	0.206	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.051	0.019	27.549	0.075	0.075	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.895	-0.932	30.763	-8.870	-8.870	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.905	0.949	27.494	11.114	11.114	0.000	0.000	0.000	0.000
17	A	17	MET	0	0.024	0.030	24.985	-0.267	-0.267	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.064	-0.025	22.908	-0.149	-0.149	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.923	0.964	20.950	13.903	13.903	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.062	-0.037	15.747	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.049	0.037	15.339	-0.487	-0.487	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.022	0.041	9.602	-0.717	-0.717	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.039	-0.058	6.090	-3.226	-3.226	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.004	0.008	10.578	0.601	0.601	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.007	0.015	11.056	-1.257	-1.257	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.803	-0.920	12.990	-19.442	-19.442	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.914	0.948	11.837	21.846	21.846	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.006	-0.001	11.417	0.493	0.493	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.043	-0.004	14.434	-1.103	-1.103	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.044	0.024	11.664	0.440	0.440	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.856	-0.954	13.813	-18.212	-18.212	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.026	0.016	15.159	0.122	0.122	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.037	-0.020	17.828	0.467	0.467	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.051	0.023	21.621	0.032	0.032	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.057	-0.032	23.480	0.167	0.167	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.014	0.015	27.197	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.017	0.003	29.960	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.054	0.035	33.201	0.089	0.089	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.046	-0.012	29.074	-0.297	-0.297	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.048	0.006	30.201	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.082	-0.013	24.680	-0.132	-0.132	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.966	0.965	29.323	9.530	9.530	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.038	0.014	31.116	-0.299	-0.299	0.000	0.000	0.000	0.000
44	A	44	HIS	1	0.732	0.876	26.674	10.923	10.923	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.079	0.045	30.949	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.046	0.027	25.411	-0.236	-0.236	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.889	-0.961	28.417	-10.170	-10.170	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.038	0.025	27.165	0.204	0.204	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.075	-0.051	22.411	-0.228	-0.228	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.821	-0.894	22.660	-11.332	-11.332	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.797	0.890	21.862	11.577	11.577	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.010	0.010	20.377	0.497	0.497	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.025	-0.032	21.021	-0.548	-0.548	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.020	0.014	18.960	0.355	0.355	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.029	0.020	21.308	-0.410	-0.410	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.068	-0.035	17.147	-0.216	-0.216	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.939	-0.976	21.287	-12.578	-12.578	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.019	0.013	24.236	0.017	0.017	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.929	-0.969	27.589	-9.149	-9.149	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.067	-0.028	27.196	0.066	0.066	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.039	0.023	30.180	0.042	0.042	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.041	-0.023	28.478	-0.177	-0.177	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.880	0.936	30.952	8.638	8.638	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.010	-0.018	29.691	-0.338	-0.338	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.005	0.013	32.679	0.175	0.175	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.966	-0.985	35.628	-7.396	-7.396	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.925	-0.944	35.198	-8.300	-8.300	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.889	-0.952	34.910	-8.433	-8.433	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.020	0.014	32.093	0.125	0.125	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.009	0.009	32.791	-0.159	-0.159	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.052	-0.024	25.248	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.082	0.023	28.712	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.013	-0.030	24.738	-0.292	-0.292	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.001	0.009	22.844	0.257	0.257	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.030	0.014	23.902	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.008	-0.025	22.659	-0.415	-0.415	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.003	0.011	24.581	0.414	0.414	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.001	-0.011	23.178	-0.467	-0.467	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.003	-0.006	25.709	0.464	0.464	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.010	0.003	26.438	-0.373	-0.373	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.052	0.022	26.907	0.244	0.244	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.039	-0.019	28.448	0.295	0.295	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.010	0.002	31.018	0.373	0.373	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.018	-0.020	31.264	-0.296	-0.296	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.041	0.009	27.277	-0.318	-0.318	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.021	-0.015	29.725	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.011	0.012	26.544	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.861	0.905	29.854	8.400	8.400	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.000	0.014	29.573	0.203	0.203	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.851	-0.932	31.838	-8.182	-8.182	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.017	0.014	32.264	0.210	0.210	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.017	-0.004	34.887	0.025	0.025	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.050	-0.036	31.042	0.034	0.034	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.007	-0.006	27.348	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.045	0.043	26.320	0.049	0.049	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.030	-0.018	18.720	-0.312	-0.312	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.016	0.006	21.340	0.065	0.065	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.007	0.000	14.194	-0.639	-0.639	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.044	-0.036	17.878	0.617	0.617	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.006	0.005	15.544	-0.974	-0.974	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.029	-0.015	17.717	1.153	1.153	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.025	0.019	17.527	-1.047	-1.047	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.077	0.031	18.736	0.468	0.468	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.874	0.950	15.538	17.666	17.666	0.000	0.000	0.000	0.000
105	A	105	PRO	-1	-0.893	-0.939	19.497	-12.934	-12.934	0.000	0.000	0.000	0.000
106	A	1001	NA+	1	0.601	0.849	10.604	28.411	28.411	0.000	0.000	0.000	0.000

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