FMO DATABASE

FMODB ID: Q83QY

Calculation Name: 2J85-A-Xray311

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2J85

Chain ID: A

ChEMBL ID:
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UniProt ID: Q6Q0K9

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	118
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-996884.328764
FMO2-HF: Nuclear repulsion	948841.061344
FMO2-HF: Total energy	-48043.26742
FMO2-MP2: Total energy	-48181.09281

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.
0.244	0.925	-0.006	-0.468	-0.207	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 : -0.007 / q_NPA : -0.014

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].
3	A	3	LYS	1	0.900	0.957	3.842	1.982	2.810	-0.006	-0.438	-0.384
4	A	4	VAL	0	0.048	0.025	6.821	-0.031	-0.031	0.000	0.000	0.000
5	A	5	PHE	0	-0.015	-0.010	8.952	0.099	0.099	0.000	0.000	0.000
6	A	6	LEU	0	0.033	0.039	12.510	0.043	0.043	0.000	0.000	0.000
7	A	7	THR	0	-0.015	-0.028	15.403	-0.001	-0.001	0.000	0.000	0.000
8	A	8	ASN	0	0.003	0.003	18.160	0.009	0.009	0.000	0.000	0.000
9	A	9	ALA	0	0.026	0.002	20.258	0.013	0.013	0.000	0.000	0.000
10	A	10	PHE	0	0.075	0.038	16.050	-0.017	-0.017	0.000	0.000	0.000
11	A	11	SER	0	-0.019	-0.014	19.308	0.014	0.014	0.000	0.000	0.000
12	A	12	ILE	0	0.102	0.045	19.281	-0.022	-0.022	0.000	0.000	0.000
13	A	13	ASN	0	-0.016	-0.012	20.054	-0.014	-0.014	0.000	0.000	0.000
14	A	14	MET	0	-0.036	-0.006	16.054	-0.014	-0.014	0.000	0.000	0.000
15	A	15	LEU	0	-0.018	0.007	14.819	-0.055	-0.055	0.000	0.000	0.000
16	A	16	LYS	1	0.844	0.916	13.109	0.592	0.592	0.000	0.000	0.000
17	A	17	GLU	-1	-0.954	-0.974	15.658	-0.289	-0.289	0.000	0.000	0.000
18	A	18	PHE	0	-0.047	-0.005	17.543	0.003	0.003	0.000	0.000	0.000
19	A	19	PRO	0	-0.010	-0.020	20.005	0.006	0.006	0.000	0.000	0.000
20	A	20	THR	0	0.011	0.004	14.236	-0.010	-0.010	0.000	0.000	0.000
21	A	21	THR	0	-0.028	-0.010	15.238	0.036	0.036	0.000	0.000	0.000
22	A	22	ILE	0	0.000	0.004	13.090	-0.017	-0.017	0.000	0.000	0.000
23	A	23	THR	0	-0.033	-0.008	13.316	0.038	0.038	0.000	0.000	0.000
24	A	24	ILE	0	-0.021	-0.018	13.983	-0.024	-0.024	0.000	0.000	0.000
25	A	25	ASP	-1	-0.856	-0.916	15.961	0.068	0.068	0.000	0.000	0.000
26	A	26	LYS	1	0.854	0.915	17.549	-0.017	-0.017	0.000	0.000	0.000
27	A	27	LEU	0	0.003	0.005	14.982	0.011	0.011	0.000	0.000	0.000
28	A	28	ASP	-1	-0.887	-0.939	19.412	0.048	0.048	0.000	0.000	0.000
29	A	29	GLU	-1	-0.860	-0.979	20.683	0.014	0.014	0.000	0.000	0.000
30	A	30	GLU	-1	-0.940	-0.958	21.096	0.074	0.074	0.000	0.000	0.000
31	A	31	ASP	-1	-0.851	-0.935	17.150	0.110	0.110	0.000	0.000	0.000
32	A	32	PHE	0	-0.040	-0.037	16.355	0.002	0.002	0.000	0.000	0.000
33	A	62	CYS	0	-0.088	-0.045	16.566	-0.006	-0.006	0.000	0.000	0.000
34	A	34	LEU	0	0.069	0.051	16.789	0.004	0.004	0.000	0.000	0.000
35	A	35	LYS	1	0.859	0.939	11.605	-0.168	-0.168	0.000	0.000	0.000
36	A	36	LEU	0	-0.008	-0.009	12.499	-0.008	-0.008	0.000	0.000	0.000
37	A	37	GLU	-1	-0.894	-0.964	14.383	0.050	0.050	0.000	0.000	0.000
38	A	38	LEU	0	-0.032	-0.007	10.420	0.014	0.014	0.000	0.000	0.000
39	A	39	ARG	1	0.857	0.920	6.994	-0.509	-0.509	0.000	0.000	0.000
40	A	40	LEU	0	-0.052	-0.021	10.823	-0.068	-0.068	0.000	0.000	0.000
41	A	41	GLU	-1	-0.951	-0.980	13.606	0.080	0.080	0.000	0.000	0.000
42	A	42	ASP	-1	-0.853	-0.875	7.848	0.270	0.270	0.000	0.000	0.000
43	A	43	GLY	0	-0.017	-0.006	9.278	-0.031	-0.031	0.000	0.000	0.000
44	A	44	THR	0	-0.093	-0.081	5.118	-0.126	-0.126	0.000	0.000	0.000
45	A	45	LEU	0	-0.039	-0.018	8.342	-0.162	-0.162	0.000	0.000	0.000
46	A	46	ILE	0	-0.045	-0.017	11.207	-0.001	-0.001	0.000	0.000	0.000
47	A	47	ASN	0	0.050	0.016	13.442	0.009	0.009	0.000	0.000	0.000
48	A	48	ALA	0	-0.001	0.003	16.744	-0.006	-0.006	0.000	0.000	0.000
49	A	49	ILE	0	0.000	0.016	18.553	0.013	0.013	0.000	0.000	0.000
50	A	50	GLY	0	-0.005	-0.008	21.385	0.005	0.005	0.000	0.000	0.000
51	A	51	HIS	0	-0.040	-0.034	24.440	0.003	0.003	0.000	0.000	0.000
52	A	52	ASP	-1	-0.790	-0.915	26.435	-0.060	-0.060	0.000	0.000	0.000
53	A	53	SER	0	-0.041	-0.015	28.579	0.003	0.003	0.000	0.000	0.000
54	A	54	THR	0	-0.037	-0.021	23.672	0.004	0.004	0.000	0.000	0.000
55	A	55	ILE	0	0.005	0.009	22.044	0.002	0.002	0.000	0.000	0.000
56	A	56	ASN	0	0.008	-0.004	25.011	0.004	0.004	0.000	0.000	0.000
57	A	57	LEU	0	-0.022	-0.001	25.839	0.006	0.006	0.000	0.000	0.000
58	A	58	VAL	0	0.028	0.005	20.494	0.006	0.006	0.000	0.000	0.000
59	A	59	ASN	0	0.036	0.037	23.365	0.008	0.008	0.000	0.000	0.000
60	A	60	THR	0	-0.098	-0.040	24.990	0.008	0.008	0.000	0.000	0.000
61	A	61	LEU	0	-0.031	-0.014	23.266	0.003	0.003	0.000	0.000	0.000
62	A	63	GLY	0	0.045	0.046	22.963	0.008	0.008	0.000	0.000	0.000
63	A	64	THR	0	-0.040	-0.033	19.416	0.001	0.001	0.000	0.000	0.000
64	A	65	GLN	0	-0.022	-0.031	21.889	-0.005	-0.005	0.000	0.000	0.000
65	A	66	LEU	0	-0.053	-0.017	18.143	-0.010	-0.010	0.000	0.000	0.000
66	A	67	GLN	0	0.052	0.020	22.126	0.004	0.004	0.000	0.000	0.000
67	A	68	LYS	1	0.931	0.975	22.431	0.062	0.062	0.000	0.000	0.000
68	A	69	ASN	0	-0.034	-0.038	18.635	0.011	0.011	0.000	0.000	0.000
69	A	70	ARG	1	0.914	0.957	21.501	0.110	0.110	0.000	0.000	0.000
70	A	71	VAL	0	0.022	0.016	16.523	-0.005	-0.005	0.000	0.000	0.000
71	A	72	GLU	-1	-0.976	-0.981	20.002	-0.199	-0.199	0.000	0.000	0.000
72	A	73	VAL	0	-0.008	-0.007	14.377	-0.029	-0.029	0.000	0.000	0.000
73	A	74	LYS	1	0.901	0.953	15.209	0.276	0.276	0.000	0.000	0.000
74	A	75	MET	0	-0.055	-0.015	10.515	-0.038	-0.038	0.000	0.000	0.000
75	A	76	ASN	0	-0.026	-0.021	9.073	0.273	0.273	0.000	0.000	0.000
76	A	77	GLU	-1	-0.771	-0.912	9.497	-0.424	-0.424	0.000	0.000	0.000
77	A	78	GLY	0	-0.012	-0.005	5.356	0.159	0.159	0.000	0.000	0.000
78	A	79	ASP	-1	-0.824	-0.895	4.351	-2.384	-2.531	0.000	-0.030	0.177
79	A	80	GLH	0	-0.070	-0.078	6.284	0.379	0.379	0.000	0.000	0.000
80	A	81	ALA	0	-0.037	-0.021	8.712	-0.043	-0.043	0.000	0.000	0.000
81	A	82	LEU	0	0.032	0.023	11.822	0.054	0.054	0.000	0.000	0.000
82	A	83	ILE	0	-0.033	-0.036	14.044	-0.013	-0.013	0.000	0.000	0.000
83	A	84	ILE	0	0.006	0.019	17.548	0.022	0.022	0.000	0.000	0.000
84	A	85	MET	0	-0.049	-0.030	21.020	-0.011	-0.011	0.000	0.000	0.000
85	A	86	ILE	0	0.013	-0.001	23.888	0.010	0.010	0.000	0.000	0.000
86	A	87	SER	0	0.023	0.010	27.413	-0.003	-0.003	0.000	0.000	0.000
87	A	88	GLN	0	-0.046	-0.019	30.443	0.000	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.969	0.969	31.387	0.047	0.047	0.000	0.000	0.000
89	A	90	LEU	0	0.000	0.000	28.779	0.003	0.003	0.000	0.000	0.000
90	A	91	GLU	-1	-0.867	-0.931	32.834	-0.027	-0.027	0.000	0.000	0.000
91	A	92	GLU	-1	-0.898	-0.949	31.963	-0.054	-0.054	0.000	0.000	0.000
92	A	93	GLY	0	0.016	0.002	35.010	0.001	0.001	0.000	0.000	0.000
93	A	94	LYS	1	0.826	0.924	36.208	0.022	0.022	0.000	0.000	0.000
94	A	95	VAL	0	0.014	0.009	34.577	-0.001	-0.001	0.000	0.000	0.000
95	A	96	LEU	0	-0.014	0.004	31.275	0.002	0.002	0.000	0.000	0.000
96	A	97	SER	0	0.010	0.011	33.371	0.002	0.002	0.000	0.000	0.000
97	A	98	ASP	-1	-0.772	-0.927	29.676	0.006	0.006	0.000	0.000	0.000
98	A	99	LYS	1	0.909	0.961	32.133	-0.003	-0.003	0.000	0.000	0.000
99	A	100	GLU	-1	-0.888	-0.953	34.718	-0.011	-0.011	0.000	0.000	0.000
100	A	101	ILE	0	0.011	0.010	27.967	-0.002	-0.002	0.000	0.000	0.000
101	A	102	LYS	1	0.951	0.972	28.211	-0.019	-0.019	0.000	0.000	0.000
102	A	103	ASP	-1	-0.956	-0.955	31.250	0.002	0.002	0.000	0.000	0.000
103	A	104	MET	0	-0.084	-0.044	30.597	-0.001	-0.001	0.000	0.000	0.000
104	A	105	TYR	0	0.033	0.031	24.989	-0.002	-0.002	0.000	0.000	0.000
105	A	106	ARG	1	0.960	0.983	29.508	-0.015	-0.015	0.000	0.000	0.000
106	A	107	GLN	0	-0.073	-0.058	32.023	-0.001	-0.001	0.000	0.000	0.000
107	A	108	GLY	0	-0.003	0.013	29.872	-0.002	-0.002	0.000	0.000	0.000
108	A	109	LYS	1	0.840	0.926	30.208	0.014	0.014	0.000	0.000	0.000
109	A	110	ILE	0	-0.017	-0.003	24.815	-0.006	-0.006	0.000	0.000	0.000
110	A	111	SER	0	-0.047	-0.018	23.921	0.009	0.009	0.000	0.000	0.000
111	A	112	PHE	0	0.013	0.009	19.224	-0.010	-0.010	0.000	0.000	0.000
112	A	113	TYR	0	-0.004	-0.005	17.859	0.011	0.011	0.000	0.000	0.000
113	A	114	GLU	-1	-0.794	-0.848	10.365	0.077	0.077	0.000	0.000	0.000
114	A	115	VAL	0	-0.040	-0.022	12.808	0.017	0.017	0.000	0.000	0.000
115	A	116	TRP	0	0.035	0.008	8.274	-0.072	-0.072	0.000	0.000	0.000
116	A	117	HIS	0	0.014	0.021	8.912	0.008	0.008	0.000	0.000	0.000
117	A	118	HIS	0	-0.043	-0.021	9.791	0.077	0.077	0.000	0.000	0.000
118	A	119	NME	0	0.015	0.015	10.234	-0.031	-0.031	0.000	0.000	0.000

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