FMO DATABASE

FMODB ID: P375L

Calculation Name: 1VJK-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VJK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3C7

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	137
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-741142.129713
FMO2-HF: Nuclear repulsion	702878.647257
FMO2-HF: Total energy	-38263.482456
FMO2-MP2: Total energy	-38376.715251

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
0.182	1.867	0.065	-0.711	-1.04	-0.002

Interaction energy analysis for fragmet #1(A:0:ACE)

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 : -0.008

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	2	VAL	0	-0.002	0.019	3.859	0.743	1.700	-0.013	-0.486	-0.459	-0.001
4	A	3	LYS	1	0.940	0.987	7.091	0.419	0.419	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.029	0.029	10.177	0.142	0.142	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.929	0.972	13.498	0.152	0.152	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.024	0.008	16.934	0.025	0.025	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.872	0.939	19.322	0.141	0.141	0.000	0.000	0.000	0.000
9	A	8	TYR	0	0.043	-0.002	20.715	0.008	0.008	0.000	0.000	0.000	0.000
10	A	9	PHE	0	-0.016	-0.014	25.538	0.011	0.011	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.052	0.010	29.149	0.000	0.000	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.871	0.914	31.848	0.088	0.088	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.035	0.016	27.297	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.863	0.947	27.687	0.092	0.092	0.000	0.000	0.000	0.000
15	A	14	GLN	0	-0.009	-0.013	28.944	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.070	-0.017	28.461	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.027	0.018	24.086	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	17	GLY	0	-0.022	0.005	25.404	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.006	0.008	22.724	0.005	0.005	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.898	-0.968	26.111	-0.108	-0.108	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.953	-0.996	21.756	-0.147	-0.147	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.779	-0.834	17.944	-0.259	-0.259	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.920	-0.948	14.374	-0.289	-0.289	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.049	-0.027	12.809	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.861	-0.908	8.445	-0.890	-0.890	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.020	-0.005	8.492	0.130	0.130	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.054	0.020	5.624	-0.628	-0.628	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.918	-0.966	3.007	0.863	1.548	0.079	-0.222	-0.542	-0.001
29	A	28	GLY	0	0.025	0.020	4.927	0.213	0.256	-0.001	-0.003	-0.039	0.000
30	A	29	ALA	0	-0.010	0.027	8.219	0.130	0.130	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.885	0.931	10.301	0.218	0.218	0.000	0.000	0.000	0.000
32	A	31	VAL	0	-0.001	-0.002	13.861	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.854	0.876	16.778	0.141	0.141	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.756	-0.855	13.237	-0.350	-0.350	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.017	0.017	14.685	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	35	ILE	0	-0.012	-0.002	15.735	0.010	0.010	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.847	-0.917	17.598	-0.183	-0.183	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.786	-0.875	14.351	-0.441	-0.441	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.034	-0.014	17.063	0.020	0.020	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.881	0.945	19.855	0.183	0.183	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.916	0.974	16.944	0.342	0.342	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.807	0.905	14.123	0.438	0.438	0.000	0.000	0.000	0.000
43	A	42	HIS	1	0.802	0.896	20.784	0.231	0.231	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.890	-0.954	24.171	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.974	0.992	26.426	0.114	0.114	0.000	0.000	0.000	0.000
46	A	45	PHE	0	0.009	-0.013	24.839	0.006	0.006	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.872	0.944	23.956	0.165	0.165	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.923	-0.975	27.250	-0.111	-0.111	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.799	-0.859	28.275	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.001	-0.010	28.298	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	50	PHE	0	-0.024	-0.020	23.190	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.086	0.046	26.951	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.890	-0.928	23.992	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	53	GLY	0	-0.024	-0.021	25.147	0.010	0.010	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.128	-0.048	26.736	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.799	-0.904	30.069	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.907	-0.955	32.059	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.939	-0.968	34.771	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.099	-0.025	30.160	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.812	-0.900	30.836	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.085	-0.049	25.734	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.005	0.006	26.989	0.007	0.007	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.020	0.003	20.501	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.004	0.004	23.009	0.013	0.013	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.033	0.016	17.139	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	65	ASN	0	-0.069	-0.056	17.082	0.010	0.010	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.016	-0.010	21.138	0.015	0.015	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.881	0.930	21.392	0.083	0.083	0.000	0.000	0.000	0.000
69	A	68	TYR	0	0.025	0.009	23.309	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.063	-0.028	19.638	0.008	0.008	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.040	0.020	20.854	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	71	TRP	0	-0.042	-0.044	20.238	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.798	-0.862	17.767	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.818	-0.882	16.751	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.863	-0.917	12.064	-0.115	-0.115	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.027	-0.003	11.445	0.044	0.044	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.888	0.941	10.179	0.077	0.077	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.824	-0.927	8.209	-0.474	-0.474	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.030	-0.007	10.039	0.099	0.099	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.775	-0.844	13.247	-0.162	-0.162	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.018	-0.019	15.315	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.025	0.009	16.724	0.022	0.022	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.070	-0.023	19.580	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.046	0.016	22.012	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	PHE	0	-0.079	-0.045	24.682	0.002	0.002	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.002	0.015	28.435	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.070	0.049	31.534	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.053	-0.032	31.619	0.004	0.004	0.000	0.000	0.000	0.000
89	A	88	NME	0	0.009	0.011	34.168	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	HOH	0	-0.050	-0.038	21.996	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	HOH	0	-0.045	-0.028	13.127	0.005	0.005	0.000	0.000	0.000	0.000
92	A	94	HOH	0	-0.023	-0.008	21.515	0.007	0.007	0.000	0.000	0.000	0.000
93	A	95	HOH	0	-0.005	-0.004	14.842	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	96	HOH	0	0.012	0.010	7.556	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	97	HOH	0	-0.064	-0.048	19.912	0.008	0.008	0.000	0.000	0.000	0.000
96	A	98	HOH	0	-0.013	-0.012	11.715	0.014	0.014	0.000	0.000	0.000	0.000
97	A	100	HOH	0	-0.073	-0.048	16.103	0.005	0.005	0.000	0.000	0.000	0.000
98	A	102	HOH	0	-0.057	-0.045	15.363	0.023	0.023	0.000	0.000	0.000	0.000
99	A	104	HOH	0	-0.045	-0.038	12.712	0.018	0.018	0.000	0.000	0.000	0.000
100	A	105	HOH	0	0.000	0.010	19.452	0.009	0.009	0.000	0.000	0.000	0.000
101	A	106	HOH	0	-0.064	-0.037	20.289	0.006	0.006	0.000	0.000	0.000	0.000
102	A	107	HOH	0	-0.036	-0.034	14.866	0.018	0.018	0.000	0.000	0.000	0.000
103	A	108	HOH	0	0.016	0.010	15.728	0.009	0.009	0.000	0.000	0.000	0.000
104	A	109	HOH	0	-0.027	-0.023	16.243	0.005	0.005	0.000	0.000	0.000	0.000
105	A	110	HOH	0	-0.044	-0.034	9.774	0.013	0.013	0.000	0.000	0.000	0.000
106	A	111	HOH	0	-0.043	-0.029	22.099	0.002	0.002	0.000	0.000	0.000	0.000
107	A	112	HOH	0	0.016	0.014	27.383	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	113	HOH	0	-0.041	-0.031	25.014	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	114	HOH	0	-0.048	-0.041	8.289	-0.120	-0.120	0.000	0.000	0.000	0.000
110	A	115	HOH	0	-0.041	-0.035	17.138	0.003	0.003	0.000	0.000	0.000	0.000
111	A	116	HOH	0	-0.007	-0.009	8.563	0.012	0.012	0.000	0.000	0.000	0.000
112	A	117	HOH	0	-0.062	-0.038	12.155	0.020	0.020	0.000	0.000	0.000	0.000
113	A	120	HOH	0	-0.027	-0.035	21.376	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	121	HOH	0	0.008	0.007	26.165	0.004	0.004	0.000	0.000	0.000	0.000
115	A	124	HOH	0	0.031	0.018	32.170	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	125	HOH	0	-0.022	-0.020	29.685	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	127	HOH	0	-0.044	-0.027	32.993	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	HOH	0	-0.028	-0.024	28.491	0.001	0.001	0.000	0.000	0.000	0.000
119	A	131	HOH	0	-0.061	-0.039	31.299	0.002	0.002	0.000	0.000	0.000	0.000
120	A	136	HOH	0	0.017	0.010	24.476	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	137	HOH	0	-0.008	-0.001	10.572	0.005	0.005	0.000	0.000	0.000	0.000
122	A	138	HOH	0	-0.039	-0.027	14.872	0.011	0.011	0.000	0.000	0.000	0.000
123	A	139	HOH	0	-0.031	-0.013	18.102	0.003	0.003	0.000	0.000	0.000	0.000
124	A	140	HOH	0	0.035	0.038	31.680	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	141	HOH	0	0.054	0.030	27.621	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	142	HOH	0	-0.033	-0.023	32.055	0.001	0.001	0.000	0.000	0.000	0.000
127	A	144	HOH	0	-0.009	-0.004	20.980	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	145	HOH	0	0.041	0.026	24.565	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	146	HOH	0	-0.035	-0.021	14.153	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	147	HOH	0	0.008	0.013	26.470	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	148	HOH	0	-0.042	-0.027	28.204	0.002	0.002	0.000	0.000	0.000	0.000
132	A	149	HOH	0	-0.029	-0.037	25.675	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	150	HOH	0	-0.020	-0.020	24.240	0.003	0.003	0.000	0.000	0.000	0.000
134	A	151	HOH	0	0.017	0.000	22.433	0.003	0.003	0.000	0.000	0.000	0.000
135	A	152	HOH	0	0.008	-0.010	30.656	0.000	0.000	0.000	0.000	0.000	0.000
136	A	153	HOH	0	-0.032	-0.021	6.979	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	157	HOH	0	-0.032	-0.016	28.952	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)