FMO DATABASE

FMODB ID: K3JR3

Calculation Name: 2J85-A-Xray372

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: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-992462.505985
FMO2-HF: Nuclear repulsion	944589.325218
FMO2-HF: Total energy	-47873.180767
FMO2-MP2: Total energy	-48010.48855

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-9.111	-4.289	1.239	-3.241	-2.821	-0.015

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.004

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	4	VAL	0	0.038	0.017	3.797	-1.321	0.539	-0.011	-1.063	-0.786	0.005
4	A	5	PHE	0	-0.011	-0.005	6.774	0.600	0.600	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.033	0.037	9.726	0.101	0.101	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.011	-0.033	12.948	0.097	0.097	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.010	0.005	15.619	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.010	-0.003	17.707	0.061	0.061	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.080	0.046	13.199	-0.066	-0.066	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.019	-0.021	16.467	0.064	0.064	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.093	0.039	16.273	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.004	0.001	16.861	0.037	0.037	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.032	0.003	12.668	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.017	0.009	11.940	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.843	0.918	9.089	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.972	-0.980	12.899	0.448	0.448	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.040	-0.002	14.874	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.012	-0.022	17.517	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.007	-0.009	12.353	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.031	-0.009	14.045	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.010	0.000	11.652	0.025	0.025	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.022	-0.001	13.096	0.060	0.060	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.026	-0.026	13.590	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.852	-0.912	15.573	-0.264	-0.264	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.824	0.898	17.168	0.242	0.242	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.007	0.005	14.423	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.897	-0.949	19.038	-0.322	-0.322	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.851	-0.967	20.232	-0.329	-0.329	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.937	-0.961	20.529	-0.348	-0.348	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.826	-0.934	16.791	-0.576	-0.576	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.016	-0.021	16.024	-0.108	-0.108	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.086	-0.042	15.811	-0.098	-0.098	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.084	0.058	16.760	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.809	0.907	11.842	0.701	0.701	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.018	-0.018	11.821	-0.226	-0.226	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.910	-0.972	13.073	-0.637	-0.637	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.017	0.000	10.025	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.854	0.913	6.018	2.474	2.474	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.067	-0.026	9.595	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.953	-0.978	12.313	-0.518	-0.518	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.841	-0.877	7.489	-2.414	-2.414	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.020	-0.005	8.385	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.101	-0.077	4.008	-0.479	-0.335	-0.001	-0.039	-0.104	0.000
44	A	45	LEU	0	-0.032	-0.017	6.424	-0.543	-0.543	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.047	-0.015	7.850	0.397	0.397	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.041	0.008	10.364	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.003	-0.004	13.561	0.084	0.084	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.010	0.014	15.385	0.091	0.091	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.008	-0.005	18.586	0.015	0.015	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.028	-0.019	21.310	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.733	-0.873	23.861	-0.296	-0.296	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.028	-0.015	26.051	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.040	-0.027	21.713	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.008	0.007	19.572	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.003	-0.004	22.850	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.012	0.010	24.296	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.037	0.010	18.995	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.005	0.016	21.733	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.089	-0.046	23.449	0.016	0.016	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.052	-0.029	21.880	0.012	0.012	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.042	0.045	21.919	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.024	-0.016	17.937	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.038	-0.036	20.239	0.048	0.048	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.030	-0.009	16.387	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.038	0.016	19.919	0.066	0.066	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.830	0.903	19.729	0.210	0.210	0.000	0.000	0.000	0.000
67	A	69	ASN	0	-0.030	-0.031	15.351	0.086	0.086	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.914	0.961	18.181	0.221	0.221	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.031	0.015	12.769	0.021	0.021	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.881	-0.926	15.966	-0.190	-0.190	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.005	-0.002	10.757	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.796	0.890	11.110	0.274	0.274	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.030	-0.002	7.668	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	76	ASN	0	0.008	-0.007	5.352	-0.143	-0.143	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.733	-0.877	6.558	0.158	0.158	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.031	-0.016	3.585	-0.002	0.126	0.007	-0.063	-0.072	0.000
77	A	79	ASP	-1	-0.803	-0.872	2.630	-5.768	-3.191	1.242	-2.061	-1.759	-0.020
78	A	80	GLH	0	-0.040	-0.058	3.956	0.690	0.803	0.002	-0.015	-0.100	0.000
79	A	81	ALA	0	-0.036	-0.022	6.965	-0.246	-0.246	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.048	0.034	10.083	0.120	0.120	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.044	-0.044	12.759	0.057	0.057	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.006	0.018	16.006	0.048	0.048	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.050	-0.028	19.561	0.024	0.024	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.007	-0.004	22.251	0.017	0.017	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.004	0.008	25.709	0.012	0.012	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.007	0.002	28.686	0.016	0.016	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.970	0.969	29.376	0.154	0.154	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.021	0.010	26.910	0.015	0.015	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.822	-0.890	30.715	-0.150	-0.150	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.862	-0.925	29.150	-0.243	-0.243	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.010	-0.003	32.653	0.012	0.012	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.780	0.879	34.434	0.154	0.154	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.009	0.006	32.822	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.029	0.002	29.977	0.009	0.009	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.013	-0.043	32.088	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.773	-0.906	28.647	-0.261	-0.261	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.810	0.893	31.233	0.151	0.151	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.820	-0.881	33.682	-0.171	-0.171	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.002	0.002	26.894	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.882	0.928	27.070	0.271	0.271	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.871	-0.904	30.411	-0.154	-0.154	0.000	0.000	0.000	0.000
102	A	104	MET	0	-0.048	-0.025	29.369	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.029	0.029	24.347	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.963	0.983	28.640	0.177	0.177	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.067	-0.051	31.345	0.011	0.011	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.000	0.016	29.055	0.009	0.009	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.811	0.906	29.232	0.167	0.167	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.001	-0.002	23.853	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.015	-0.002	22.907	0.019	0.019	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.014	0.013	18.413	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.005	-0.003	17.027	0.069	0.069	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.744	-0.809	10.026	-1.304	-1.304	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.036	-0.020	11.625	0.145	0.145	0.000	0.000	0.000	0.000
114	A	116	TRP	0	0.029	0.008	8.070	-0.359	-0.359	0.000	0.000	0.000	0.000
115	A	117	HIS	0	-0.019	-0.004	7.890	0.041	0.041	0.000	0.000	0.000	0.000
116	A	118	HIS	0	-0.021	-0.008	10.029	0.057	0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)