FMO DATABASE

FMODB ID: Q89VY

Calculation Name: 3JU0-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JU0

Chain ID: A

ChEMBL ID:

UniProt ID: Q6D6K1

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	97
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-696728.236194
FMO2-HF: Nuclear repulsion	659345.366833
FMO2-HF: Total energy	-37382.869361
FMO2-MP2: Total energy	-37494.595082

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:ACE )

Summations of interaction energy for fragment #1(A:1: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.
1.671	2.397	-0.004	-0.312	-0.407	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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

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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].
3	A	3	LEU	0	-0.090	-0.029	3.830	1.495	2.158	-0.005	-0.283	-0.374
4	A	4	THR	0	0.070	0.022	6.851	-0.076	-0.076	0.000	0.000	0.000
5	A	5	ASP	-1	-0.809	-0.925	9.992	-0.258	-0.258	0.000	0.000	0.000
6	A	6	SER	0	0.006	0.000	13.210	0.033	0.033	0.000	0.000	0.000
7	A	7	LYS	1	0.898	0.949	4.782	0.110	0.136	0.000	-0.004	-0.022
8	A	8	VAL	0	-0.012	0.001	10.780	0.037	0.037	0.000	0.000	0.000
9	A	9	LYS	1	0.978	0.991	12.740	0.120	0.120	0.000	0.000	0.000
10	A	10	ASN	0	0.021	-0.003	14.728	0.011	0.011	0.000	0.000	0.000
11	A	11	ALA	0	0.045	0.053	12.758	0.030	0.030	0.000	0.000	0.000
12	A	12	LYS	1	0.819	0.914	14.263	-0.090	-0.090	0.000	0.000	0.000
13	A	13	SER	0	0.074	0.049	17.050	0.013	0.013	0.000	0.000	0.000
14	A	14	LEU	0	0.021	0.011	16.306	0.010	0.010	0.000	0.000	0.000
15	A	15	GLU	-1	-0.820	-0.912	20.013	0.031	0.031	0.000	0.000	0.000
16	A	16	LYS	1	0.865	0.929	20.034	-0.051	-0.051	0.000	0.000	0.000
17	A	17	GLU	-1	-0.919	-0.962	17.938	-0.001	-0.001	0.000	0.000	0.000
18	A	18	TYR	0	-0.056	-0.053	12.070	0.024	0.024	0.000	0.000	0.000
19	A	19	LYS	1	0.951	0.985	11.084	-0.049	-0.049	0.000	0.000	0.000
20	A	20	LEU	0	0.006	0.009	8.011	0.088	0.088	0.000	0.000	0.000
21	A	21	THR	0	-0.009	-0.018	4.068	-0.306	-0.259	0.001	-0.013	-0.034
22	A	22	ASP	-1	-0.761	-0.855	4.916	-1.829	-1.839	0.000	-0.012	0.023
23	A	23	GLY	0	0.070	0.053	6.065	-0.547	-0.547	0.000	0.000	0.000
24	A	24	PHE	0	0.030	0.005	6.544	0.284	0.284	0.000	0.000	0.000
25	A	25	GLY	0	0.012	0.007	9.494	0.110	0.110	0.000	0.000	0.000
26	A	26	MET	0	-0.038	-0.001	10.282	0.130	0.130	0.000	0.000	0.000
27	A	27	HIS	0	0.001	-0.004	8.980	-0.119	-0.119	0.000	0.000	0.000
28	A	28	LEU	0	-0.005	0.002	10.193	0.022	0.022	0.000	0.000	0.000
29	A	29	LEU	0	-0.007	-0.003	12.051	0.043	0.043	0.000	0.000	0.000
30	A	30	VAL	0	-0.021	-0.014	13.394	-0.019	-0.019	0.000	0.000	0.000
31	A	31	HIS	0	0.053	0.028	16.078	0.023	0.023	0.000	0.000	0.000
32	A	32	PRO	0	0.042	0.019	19.614	-0.001	-0.001	0.000	0.000	0.000
33	A	33	ASN	0	0.023	-0.004	22.168	-0.002	-0.002	0.000	0.000	0.000
34	A	34	GLY	0	0.026	0.025	21.907	-0.002	-0.002	0.000	0.000	0.000
35	A	35	SER	0	-0.056	-0.018	21.292	-0.012	-0.012	0.000	0.000	0.000
36	A	36	LYS	1	0.836	0.906	15.944	0.076	0.076	0.000	0.000	0.000
37	A	37	TYR	0	0.023	0.019	16.991	-0.013	-0.013	0.000	0.000	0.000
38	A	38	TRP	0	0.005	-0.003	11.109	-0.027	-0.027	0.000	0.000	0.000
39	A	39	ARG	1	0.873	0.934	14.283	0.164	0.164	0.000	0.000	0.000
40	A	40	LEU	0	0.050	0.034	13.741	-0.054	-0.054	0.000	0.000	0.000
41	A	41	SER	0	-0.021	-0.009	14.006	0.047	0.047	0.000	0.000	0.000
42	A	42	TYR	0	-0.027	-0.022	15.369	-0.034	-0.034	0.000	0.000	0.000
43	A	43	ARG	1	0.959	0.980	17.963	0.067	0.067	0.000	0.000	0.000
44	A	44	PHE	0	0.044	0.001	20.776	-0.013	-0.013	0.000	0.000	0.000
45	A	45	GLU	-1	-0.786	-0.854	24.278	-0.050	-0.050	0.000	0.000	0.000
46	A	46	LYS	1	0.919	0.954	22.048	0.094	0.094	0.000	0.000	0.000
47	A	47	LYS	1	0.938	0.979	24.739	0.045	0.045	0.000	0.000	0.000
48	A	48	GLN	0	0.007	-0.007	16.925	0.003	0.003	0.000	0.000	0.000
49	A	49	ARG	1	0.796	0.885	20.282	0.075	0.075	0.000	0.000	0.000
50	A	50	LEU	0	0.014	0.005	16.294	-0.014	-0.014	0.000	0.000	0.000
51	A	51	LEU	0	0.011	0.025	18.604	0.010	0.010	0.000	0.000	0.000
52	A	52	ALA	0	-0.005	-0.007	18.458	-0.020	-0.020	0.000	0.000	0.000
53	A	53	LEU	0	0.019	-0.002	15.423	0.001	0.001	0.000	0.000	0.000
54	A	54	GLY	0	0.010	-0.001	19.347	-0.002	-0.002	0.000	0.000	0.000
55	A	55	VAL	0	0.003	0.007	19.212	-0.007	-0.007	0.000	0.000	0.000
56	A	56	TYR	0	-0.003	0.032	16.887	0.002	0.002	0.000	0.000	0.000
57	A	57	PRO	0	0.001	-0.023	19.036	0.014	0.014	0.000	0.000	0.000
58	A	58	ALA	0	0.036	0.018	20.676	-0.005	-0.005	0.000	0.000	0.000
59	A	59	VAL	0	-0.043	-0.011	17.984	-0.003	-0.003	0.000	0.000	0.000
60	A	60	SER	0	0.021	0.007	17.515	-0.021	-0.021	0.000	0.000	0.000
61	A	61	LEU	0	0.022	0.000	10.135	-0.002	-0.002	0.000	0.000	0.000
62	A	62	ALA	0	0.035	0.014	14.054	-0.049	-0.049	0.000	0.000	0.000
63	A	63	ASP	-1	-0.712	-0.854	15.701	-0.205	-0.205	0.000	0.000	0.000
64	A	64	ALA	0	-0.034	-0.015	14.182	0.010	0.010	0.000	0.000	0.000
65	A	65	ARG	1	0.815	0.862	7.963	1.107	1.107	0.000	0.000	0.000
66	A	66	GLN	0	0.094	0.067	14.252	-0.008	-0.008	0.000	0.000	0.000
67	A	67	ARG	1	0.870	0.917	17.914	0.201	0.201	0.000	0.000	0.000
68	A	68	ARG	1	0.826	0.899	10.631	0.666	0.666	0.000	0.000	0.000
69	A	69	ASP	-1	-0.809	-0.893	15.575	-0.394	-0.394	0.000	0.000	0.000
70	A	70	GLU	-1	-0.886	-0.945	17.661	-0.155	-0.155	0.000	0.000	0.000
71	A	71	ALA	0	-0.016	0.000	18.692	0.022	0.022	0.000	0.000	0.000
72	A	72	LYS	1	0.861	0.918	13.470	0.351	0.351	0.000	0.000	0.000
73	A	73	LYS	1	0.920	0.959	19.147	0.205	0.205	0.000	0.000	0.000
74	A	74	LEU	0	-0.007	0.010	22.347	0.015	0.015	0.000	0.000	0.000
75	A	75	LEU	0	-0.025	-0.019	19.390	0.011	0.011	0.000	0.000	0.000
76	A	76	ALA	0	-0.057	-0.024	22.131	0.013	0.013	0.000	0.000	0.000
77	A	77	ALA	0	0.001	0.026	23.797	0.009	0.009	0.000	0.000	0.000
78	A	78	GLY	0	0.021	0.014	26.207	0.009	0.009	0.000	0.000	0.000
79	A	79	ILE	0	-0.058	-0.038	26.730	0.008	0.008	0.000	0.000	0.000
80	A	80	ASP	-1	-0.760	-0.889	25.578	-0.098	-0.098	0.000	0.000	0.000
81	A	81	PRO	0	-0.007	-0.013	21.513	0.000	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.104	-0.068	24.325	-0.002	-0.002	0.000	0.000	0.000
83	A	83	ALA	0	0.025	0.030	25.593	0.005	0.005	0.000	0.000	0.000
84	A	84	LYS	1	0.959	1.000	25.257	0.123	0.123	0.000	0.000	0.000
85	A	85	LYS	1	0.985	0.987	26.776	0.078	0.078	0.000	0.000	0.000
86	A	86	GLN	0	0.035	-0.004	22.068	-0.017	-0.017	0.000	0.000	0.000
87	A	87	ALA	0	-0.016	-0.014	24.832	-0.009	-0.009	0.000	0.000	0.000
88	A	88	ASP	-1	-0.863	-0.935	26.873	-0.093	-0.093	0.000	0.000	0.000
89	A	89	ASN	0	-0.112	-0.044	23.216	-0.004	-0.004	0.000	0.000	0.000
90	A	90	LYS	1	0.818	0.905	24.825	0.107	0.107	0.000	0.000	0.000
91	A	91	THR	0	-0.005	0.002	22.554	-0.013	-0.013	0.000	0.000	0.000
92	A	92	ILE	0	0.017	-0.014	19.624	0.012	0.012	0.000	0.000	0.000
93	A	93	GLN	0	0.000	-0.025	21.851	0.013	0.013	0.000	0.000	0.000
94	A	94	GLU	-1	-0.793	-0.872	26.080	-0.108	-0.108	0.000	0.000	0.000
95	A	95	LYS	1	0.888	0.957	26.697	0.135	0.135	0.000	0.000	0.000
96	A	96	ARG	1	0.872	0.925	23.743	0.138	0.138	0.000	0.000	0.000
97	A	97	NME	0	0.049	0.055	30.103	0.003	0.003	0.000	0.000	0.000

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