FMO DATABASE

FMODB ID: G5241

Calculation Name: 2J6B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J6B

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-860285.888793
FMO2-HF: Nuclear repulsion	817510.102318
FMO2-HF: Total energy	-42775.786475
FMO2-MP2: Total energy	-42901.61033

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:MET)

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

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.
-24.421	-22.552	32.117	-14.574	-19.411	-0.055

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.027

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TYR	0	0.021	-0.015	2.476	-2.258	4.021	4.365	-3.177	-7.467	-0.017
4	A	4	ILE	0	0.020	0.015	4.229	-0.114	-0.037	0.000	-0.021	-0.056	0.000
5	A	5	LEU	0	0.014	0.004	7.461	0.077	0.077	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.010	-0.014	10.240	0.065	0.065	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.009	0.006	13.510	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.029	0.025	13.523	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.034	-0.011	11.969	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.070	0.027	11.064	-0.148	-0.148	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.019	-0.005	9.379	0.122	0.122	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.034	0.019	10.005	-0.211	-0.211	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.908	0.957	9.964	0.951	0.951	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.019	0.012	11.716	0.044	0.044	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.008	-0.026	14.602	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.814	-0.847	11.627	-0.848	-0.848	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.929	-0.945	15.592	-0.422	-0.422	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.034	-0.055	9.885	-0.128	-0.128	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.026	-0.009	13.517	0.118	0.118	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.002	-0.009	11.470	-0.121	-0.121	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.888	0.962	12.394	0.715	0.715	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.042	0.010	12.845	-0.146	-0.146	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.880	0.956	14.974	0.346	0.346	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.868	-0.929	15.944	-0.220	-0.220	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.092	-0.043	13.779	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.022	-0.016	17.990	0.033	0.033	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.067	0.016	17.924	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.018	-0.001	17.738	0.048	0.048	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.779	-0.886	16.071	-0.089	-0.089	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.015	0.008	13.733	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.947	0.974	13.033	-0.253	-0.253	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.888	-0.933	13.854	0.313	0.313	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.028	-0.010	8.379	0.074	0.074	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.023	-0.017	8.821	0.210	0.210	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.079	-0.049	9.711	0.214	0.214	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.827	0.910	11.282	-0.305	-0.305	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.859	-0.899	4.795	0.289	0.352	-0.001	-0.005	-0.057	0.000
38	A	38	GLN	0	-0.010	0.000	2.735	-2.605	-1.299	1.097	-0.518	-1.885	-0.005
39	A	39	PHE	0	0.016	0.007	3.440	0.725	1.832	0.629	-0.645	-1.091	-0.005
40	A	40	THR	0	-0.038	-0.044	2.330	-6.503	-9.701	10.624	-3.510	-3.916	0.020
41	A	41	SER	0	-0.024	-0.016	4.632	-2.116	-2.018	0.007	-0.029	-0.076	0.001
42	A	42	ALA	0	0.015	0.003	7.865	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.028	0.011	9.318	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.029	-0.003	12.420	0.051	0.051	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.019	-0.002	15.415	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.025	-0.023	17.796	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.082	0.054	19.630	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.004	-0.009	15.748	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.004	0.004	15.357	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.833	-0.901	16.343	0.201	0.201	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.015	-0.005	19.350	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.002	-0.010	12.936	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.012	-0.010	15.623	0.072	0.072	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.060	-0.015	16.567	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.003	-0.004	17.493	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.012	-0.006	12.558	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.052	-0.018	15.903	0.040	0.040	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.016	-0.005	11.555	0.035	0.035	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.004	-0.005	13.333	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.019	0.014	11.122	0.218	0.218	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.017	0.006	10.655	-0.137	-0.137	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.036	-0.004	12.770	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.049	-0.034	9.001	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.876	0.937	11.725	0.038	0.038	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.007	0.012	9.287	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.032	-0.019	11.287	-0.099	-0.099	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.011	0.016	5.778	0.086	0.086	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.822	0.907	7.533	1.094	1.094	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.018	0.019	5.023	-0.368	-0.368	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.070	-0.056	5.526	1.119	1.119	0.000	0.000	0.000	0.000
71	A	71	HIS	1	0.845	0.887	5.938	0.221	0.221	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.001	-0.003	5.238	0.316	0.316	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.788	-0.860	1.767	-17.062	-21.338	15.381	-6.703	-4.402	-0.049
74	A	74	ARG	1	0.795	0.862	3.383	3.839	4.252	0.015	0.034	-0.461	0.000
75	A	75	ILE	0	-0.029	-0.012	5.285	-0.831	-0.831	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.033	0.031	7.670	0.274	0.274	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.020	-0.022	9.829	0.082	0.082	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.012	0.006	12.276	0.062	0.062	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.040	-0.020	15.208	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.014	-0.002	18.107	0.027	0.027	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.868	0.917	21.306	0.103	0.103	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.007	0.004	24.425	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.945	0.976	24.581	0.169	0.169	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.008	0.009	23.529	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.015	-0.006	26.878	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.901	-0.957	27.643	-0.117	-0.117	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.024	-0.010	26.322	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.033	-0.007	26.738	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.053	-0.028	22.268	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.016	0.011	23.577	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.912	0.950	23.631	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.051	0.035	25.814	0.012	0.012	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.018	-0.007	22.393	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.816	-0.907	24.536	0.054	0.054	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.964	-1.002	27.297	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.022	-0.009	20.574	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.826	-0.907	23.690	0.022	0.022	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.861	0.949	25.885	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.056	-0.016	25.339	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.054	0.039	25.126	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.099	-0.098	19.275	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.794	-0.856	19.773	-0.188	-0.188	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.025	-0.011	15.015	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.011	-0.015	14.848	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.014	0.002	9.031	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.031	-0.027	10.500	0.099	0.099	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.868	-0.934	8.043	-1.348	-1.348	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.007	-0.002	6.756	0.540	0.540	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.052	0.028	7.965	-0.233	-0.233	0.000	0.000	0.000	0.000

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