FMO DATABASE

FMODB ID: 435NN

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	OptAll
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	-992528.478948
FMO2-HF: Nuclear repulsion	944655.05921
FMO2-HF: Total energy	-47873.419738
FMO2-MP2: Total energy	-48010.746643

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.
-5.472	-1.439	2.225	-3.16	-3.099	-0.017

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 : 0.019 / q_NPA : 0.016

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	0.053	0.016	3.869	-0.552	0.959	-0.006	-0.820	-0.685	0.004
4	A	5	PHE	0	-0.002	-0.004	6.750	0.516	0.516	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.044	0.042	9.735	0.149	0.149	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.017	-0.034	12.972	0.083	0.083	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.047	0.014	15.607	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.016	-0.010	17.795	0.057	0.057	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.083	0.031	12.962	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.009	-0.016	16.587	0.048	0.048	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.077	0.042	16.482	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.002	-0.008	16.746	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.042	0.007	12.994	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.007	0.013	11.766	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.818	0.887	8.701	-0.098	-0.098	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.963	-0.971	12.453	0.513	0.513	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.021	-0.005	15.240	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.037	-0.024	17.794	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.028	-0.048	12.328	0.012	0.012	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.040	-0.019	13.630	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.019	0.000	11.092	0.058	0.058	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.003	0.009	12.444	0.018	0.018	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.037	-0.037	13.097	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.848	-0.909	15.426	-0.147	-0.147	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.808	0.893	16.810	0.171	0.171	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.004	0.015	14.878	0.009	0.009	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.888	-0.947	19.404	-0.265	-0.265	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.853	-0.956	20.608	-0.280	-0.280	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.939	-0.956	20.915	-0.299	-0.299	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.798	-0.912	16.585	-0.488	-0.488	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.019	-0.024	16.001	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.075	-0.025	16.105	-0.081	-0.081	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.074	0.041	16.598	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.777	0.902	12.030	0.496	0.496	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.011	-0.014	12.027	-0.195	-0.195	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.905	-0.970	13.443	-0.588	-0.588	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.004	0.003	10.173	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.833	0.891	5.483	2.311	2.311	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.077	-0.029	9.876	-0.174	-0.174	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.951	-0.970	12.592	-0.588	-0.588	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.835	-0.878	7.429	-2.502	-2.502	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.010	-0.001	8.192	-0.171	-0.171	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.109	-0.080	4.158	-0.404	-0.258	-0.001	-0.041	-0.105	0.000
44	A	45	LEU	0	-0.020	-0.005	6.555	-0.432	-0.432	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.048	-0.018	7.529	0.360	0.360	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.022	0.007	10.519	0.072	0.072	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.016	-0.008	13.960	0.058	0.058	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.015	0.010	15.676	0.098	0.098	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.030	0.005	18.735	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.053	-0.029	21.596	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.746	-0.869	24.147	-0.287	-0.287	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.047	-0.037	26.358	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.017	-0.016	21.664	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.027	0.007	19.837	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.015	-0.020	22.957	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.019	0.017	24.007	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.039	0.005	18.909	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.000	0.005	21.901	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.083	-0.042	23.663	0.017	0.017	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.059	-0.037	21.679	0.013	0.013	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.031	0.032	21.786	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.011	-0.009	18.223	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.033	-0.030	20.727	0.040	0.040	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.004	0.003	16.610	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.015	-0.003	19.854	0.072	0.072	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.820	0.908	19.830	0.209	0.209	0.000	0.000	0.000	0.000
67	A	69	ASN	0	-0.013	-0.024	15.468	0.080	0.080	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.914	0.956	18.730	0.258	0.258	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.028	0.013	12.380	0.019	0.019	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.885	-0.938	15.790	-0.194	-0.194	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.012	0.000	11.207	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.820	0.901	11.092	0.280	0.280	0.000	0.000	0.000	0.000
73	A	75	MET	0	0.000	0.023	7.546	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	76	ASN	0	0.027	0.006	5.596	-0.119	-0.119	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.707	-0.837	6.600	0.510	0.510	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.016	-0.009	4.326	0.071	0.131	-0.001	-0.036	-0.023	0.000
77	A	79	ASP	-1	-0.803	-0.867	2.404	-3.216	-0.945	2.231	-2.289	-2.213	-0.021
78	A	80	GLH	0	-0.041	-0.059	3.755	0.609	0.654	0.002	0.026	-0.073	0.000
79	A	81	ALA	0	-0.034	-0.018	6.365	-0.333	-0.333	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.041	0.031	9.624	0.147	0.147	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.032	-0.020	12.492	0.034	0.034	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.005	0.007	15.758	0.056	0.056	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.033	-0.009	19.333	0.028	0.028	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.010	-0.014	21.710	0.013	0.013	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.053	-0.024	25.268	0.013	0.013	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.017	0.008	28.424	0.021	0.021	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.948	0.959	29.166	0.131	0.131	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.033	0.025	26.425	0.013	0.013	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.816	-0.898	30.443	-0.140	-0.140	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.815	-0.895	28.678	-0.239	-0.239	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.009	0.001	32.128	0.009	0.009	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.773	0.883	33.827	0.146	0.146	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.002	-0.003	32.490	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.026	-0.001	29.568	0.010	0.010	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.016	-0.043	31.815	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.748	-0.888	28.723	-0.233	-0.233	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.793	0.889	31.110	0.135	0.135	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.812	-0.875	33.427	-0.157	-0.157	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.013	0.017	26.808	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.849	0.901	27.177	0.242	0.242	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.849	-0.900	30.458	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	104	MET	0	-0.069	-0.045	29.274	0.007	0.007	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.008	0.011	24.604	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.951	0.977	28.483	0.150	0.150	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.063	-0.038	31.477	0.013	0.013	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.009	0.012	28.731	0.008	0.008	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.824	0.926	28.344	0.136	0.136	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.040	0.022	23.865	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.023	-0.022	22.701	0.023	0.023	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.024	0.027	18.476	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.013	-0.005	16.575	0.064	0.064	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.755	-0.837	10.322	-1.011	-1.011	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.030	-0.019	11.198	0.133	0.133	0.000	0.000	0.000	0.000
114	A	116	TRP	0	0.037	0.010	7.730	-0.307	-0.307	0.000	0.000	0.000	0.000
115	A	117	HIS	0	-0.049	-0.014	7.250	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	118	HIS	0	-0.018	-0.005	9.421	0.075	0.075	0.000	0.000	0.000	0.000

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