FMO DATABASE

FMODB ID: 22RMR

Calculation Name: 2BW3-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BW3

Chain ID: B

ChEMBL ID:

UniProt ID: Q25438

Base Structure: X-ray

Registration Date: 2023-03-13

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	84
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-455506.077076
FMO2-HF: Nuclear repulsion	422057.907245
FMO2-HF: Total energy	-33448.16983
FMO2-MP2: Total energy	-33543.018749

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(B:76:SER)

Summations of interaction energy for fragment #1(B:76:SER)

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.
-0.089	2.019	-0.02	-1.02	-1.069	0.005

Interaction energy analysis for fragmet #1(B:76:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.003

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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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	B	78	MET	0	-0.001	0.014	3.822	0.688	2.640	-0.019	-1.011	-0.922	0.005
4	B	79	GLN	0	-0.030	-0.019	5.089	0.194	0.350	-0.001	-0.009	-0.147	0.000
5	B	80	SER	0	0.027	0.002	8.308	-0.196	-0.196	0.000	0.000	0.000	0.000
6	B	81	ARG	1	0.916	0.957	11.339	-0.126	-0.126	0.000	0.000	0.000	0.000
7	B	82	GLU	-1	-0.896	-0.943	8.863	-0.974	-0.974	0.000	0.000	0.000	0.000
8	B	83	LEU	0	-0.013	-0.006	5.287	0.184	0.184	0.000	0.000	0.000	0.000
9	B	84	LYS	1	0.976	0.975	9.117	0.120	0.120	0.000	0.000	0.000	0.000
10	B	85	THR	0	0.018	0.028	11.414	-0.072	-0.072	0.000	0.000	0.000	0.000
11	B	86	VAL	0	-0.012	-0.007	13.082	0.065	0.065	0.000	0.000	0.000	0.000
12	B	87	SER	0	0.061	0.024	15.982	-0.028	-0.028	0.000	0.000	0.000	0.000
13	B	88	ALA	0	0.015	-0.014	18.659	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	89	ASP	-1	-0.868	-0.938	20.342	-0.156	-0.156	0.000	0.000	0.000	0.000
15	B	90	CYS	0	-0.013	0.004	18.439	0.008	0.008	0.000	0.000	0.000	0.000
16	B	91	LYS	1	0.971	0.977	14.368	0.429	0.429	0.000	0.000	0.000	0.000
17	B	92	LYS	1	0.865	0.919	17.785	0.130	0.130	0.000	0.000	0.000	0.000
18	B	93	GLU	-1	-0.820	-0.898	21.110	-0.069	-0.069	0.000	0.000	0.000	0.000
19	B	94	ALA	0	0.003	0.002	16.793	0.020	0.020	0.000	0.000	0.000	0.000
20	B	95	ILE	0	0.000	0.002	18.028	0.019	0.019	0.000	0.000	0.000	0.000
21	B	96	GLU	-1	-0.872	-0.914	19.820	-0.084	-0.084	0.000	0.000	0.000	0.000
22	B	97	LYS	1	0.892	0.933	21.058	0.072	0.072	0.000	0.000	0.000	0.000
23	B	98	CYS	0	-0.019	-0.013	18.060	0.022	0.022	0.000	0.000	0.000	0.000
24	B	99	ALA	0	-0.004	0.001	20.631	0.013	0.013	0.000	0.000	0.000	0.000
25	B	100	GLN	0	-0.015	-0.022	23.195	0.015	0.015	0.000	0.000	0.000	0.000
26	B	101	TRP	0	0.001	0.011	18.884	0.009	0.009	0.000	0.000	0.000	0.000
27	B	102	VAL	0	-0.024	-0.014	21.670	0.007	0.007	0.000	0.000	0.000	0.000
28	B	103	VAL	0	0.007	0.004	24.580	0.004	0.004	0.000	0.000	0.000	0.000
29	B	104	ARG	1	0.915	0.950	27.980	0.010	0.010	0.000	0.000	0.000	0.000
30	B	105	ASP	-1	-0.849	-0.904	26.505	0.034	0.034	0.000	0.000	0.000	0.000
31	B	106	CYS	0	-0.083	-0.030	28.295	0.005	0.005	0.000	0.000	0.000	0.000
32	B	107	ARG	1	0.829	0.918	23.060	-0.032	-0.032	0.000	0.000	0.000	0.000
33	B	108	PRO	0	0.034	0.017	21.689	-0.011	-0.011	0.000	0.000	0.000	0.000
34	B	109	PHE	0	0.094	0.023	20.258	0.007	0.007	0.000	0.000	0.000	0.000
35	B	110	SER	0	-0.004	-0.007	17.583	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	111	ALA	0	0.019	0.017	16.929	0.030	0.030	0.000	0.000	0.000	0.000
37	B	112	VAL	0	-0.009	-0.009	14.643	0.034	0.034	0.000	0.000	0.000	0.000
38	B	113	SER	0	-0.073	-0.023	12.152	0.002	0.002	0.000	0.000	0.000	0.000
39	B	114	GLY	0	0.010	0.012	12.013	0.075	0.075	0.000	0.000	0.000	0.000
40	B	115	SER	0	0.051	0.008	10.413	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	116	GLY	0	0.038	0.020	11.318	0.043	0.043	0.000	0.000	0.000	0.000
42	B	117	PHE	0	0.004	0.003	13.804	-0.012	-0.012	0.000	0.000	0.000	0.000
43	B	118	ILE	0	0.046	0.010	8.111	-0.014	-0.014	0.000	0.000	0.000	0.000
44	B	119	ASP	-1	-0.848	-0.912	9.230	0.853	0.853	0.000	0.000	0.000	0.000
45	B	120	MET	0	-0.019	0.001	11.779	-0.053	-0.053	0.000	0.000	0.000	0.000
46	B	121	ILE	0	0.001	-0.006	13.209	-0.039	-0.039	0.000	0.000	0.000	0.000
47	B	122	LYS	1	0.834	0.906	6.594	-1.091	-1.091	0.000	0.000	0.000	0.000
48	B	123	PHE	0	-0.015	0.001	12.331	-0.030	-0.030	0.000	0.000	0.000	0.000
49	B	124	PHE	0	0.057	0.009	15.201	-0.021	-0.021	0.000	0.000	0.000	0.000
50	B	125	ILE	0	-0.007	0.007	12.670	-0.029	-0.029	0.000	0.000	0.000	0.000
51	B	126	LYS	1	0.823	0.902	14.761	-0.190	-0.190	0.000	0.000	0.000	0.000
52	B	127	VAL	0	-0.009	0.000	16.466	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	128	GLY	0	0.053	0.031	19.569	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	129	ALA	0	-0.093	-0.054	17.594	-0.011	-0.011	0.000	0.000	0.000	0.000
55	B	130	GLU	-1	-0.914	-0.934	19.450	0.138	0.138	0.000	0.000	0.000	0.000
56	B	131	TYR	0	-0.035	-0.020	22.021	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	132	GLY	0	-0.022	0.003	23.604	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	133	ASP	-1	-0.957	-0.999	24.548	-0.017	-0.017	0.000	0.000	0.000	0.000
59	B	134	HIS	0	-0.029	-0.009	25.510	0.008	0.008	0.000	0.000	0.000	0.000
60	B	135	VAL	0	0.011	0.018	24.498	0.006	0.006	0.000	0.000	0.000	0.000
61	B	136	ASN	0	0.006	0.004	27.622	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	137	VAL	0	0.038	0.000	25.200	0.008	0.008	0.000	0.000	0.000	0.000
63	B	138	GLU	-1	-0.938	-0.975	27.543	0.037	0.037	0.000	0.000	0.000	0.000
64	B	139	GLU	-1	-1.038	-1.017	30.018	0.070	0.070	0.000	0.000	0.000	0.000
65	B	140	LEU	0	0.020	0.031	23.158	0.007	0.007	0.000	0.000	0.000	0.000
66	B	141	LEU	0	-0.071	-0.027	23.526	0.014	0.014	0.000	0.000	0.000	0.000
67	B	142	PRO	0	0.013	0.021	25.556	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	143	SER	0	0.068	0.029	28.546	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	144	PRO	0	0.074	0.012	29.439	0.007	0.007	0.000	0.000	0.000	0.000
70	B	145	ILE	0	-0.007	-0.002	30.437	0.006	0.006	0.000	0.000	0.000	0.000
71	B	146	THR	0	-0.014	-0.019	30.120	0.003	0.003	0.000	0.000	0.000	0.000
72	B	147	LEU	0	0.046	0.028	23.971	0.007	0.007	0.000	0.000	0.000	0.000
73	B	148	SER	0	0.034	0.015	27.632	0.008	0.008	0.000	0.000	0.000	0.000
74	B	149	ARG	1	0.912	0.957	29.687	-0.068	-0.068	0.000	0.000	0.000	0.000
75	B	150	LYS	1	0.873	0.934	24.219	-0.174	-0.174	0.000	0.000	0.000	0.000
76	B	151	VAL	0	0.030	0.010	24.224	0.009	0.009	0.000	0.000	0.000	0.000
77	B	152	THR	0	-0.044	-0.035	26.603	0.002	0.002	0.000	0.000	0.000	0.000
78	B	153	SER	0	0.006	-0.003	28.811	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	154	ASP	-1	-0.795	-0.872	24.144	0.183	0.183	0.000	0.000	0.000	0.000
80	B	155	ALA	0	-0.026	-0.012	26.673	0.008	0.008	0.000	0.000	0.000	0.000
81	B	156	LYS	1	0.906	0.933	27.814	-0.101	-0.101	0.000	0.000	0.000	0.000
82	B	157	GLU	-1	-0.897	-0.932	26.933	0.147	0.147	0.000	0.000	0.000	0.000
83	B	158	LYS	1	0.786	0.906	24.180	-0.183	-0.183	0.000	0.000	0.000	0.000
84	B	159	ALA	0	-0.012	0.003	29.468	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:76:SER)