FMO DATABASE

FMODB ID: Q831Y

Calculation Name: 2BNW-B-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BNW

Chain ID: B

ChEMBL ID:

UniProt ID: Q57468

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	53
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-246940.755576
FMO2-HF: Nuclear repulsion	225191.87598
FMO2-HF: Total energy	-21748.879597
FMO2-MP2: Total energy	-21811.008854

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:19:MET )

Summations of interaction energy for fragment #1(B:19: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.
-12.44	-7.816	5.742	-3.626	-6.74	-0.01

Interaction energy analysis for fragmet #1(B:19:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / 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

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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	21	LYS	1	0.955	0.955	3.623	-3.347	-1.801	0.012	-0.544	-1.014	0.002
4	B	22	LYS	1	0.966	0.981	2.174	1.116	0.982	5.501	-1.447	-3.920	0.003
5	B	23	ASP	-1	-0.888	-0.940	2.946	-11.585	-8.514	0.229	-1.620	-1.680	-0.015
6	B	24	ILE	0	-0.063	-0.025	4.622	1.029	1.170	0.000	-0.015	-0.126	0.000
7	B	25	MET	0	-0.058	-0.014	6.671	0.604	0.604	0.000	0.000	0.000	0.000
8	B	26	GLY	0	-0.001	0.009	8.721	-0.015	-0.015	0.000	0.000	0.000	0.000
9	B	27	ASP	-1	-0.857	-0.931	11.848	-0.834	-0.834	0.000	0.000	0.000	0.000
10	B	28	LYS	1	0.938	0.958	14.530	0.375	0.375	0.000	0.000	0.000	0.000
11	B	29	THR	0	-0.031	-0.010	17.355	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	30	VAL	0	0.055	0.016	19.910	0.027	0.027	0.000	0.000	0.000	0.000
13	B	31	ARG	1	0.924	0.961	22.150	0.167	0.167	0.000	0.000	0.000	0.000
14	B	32	VAL	0	0.045	0.033	22.587	0.016	0.016	0.000	0.000	0.000	0.000
15	B	33	ARG	1	0.889	0.923	25.704	0.118	0.118	0.000	0.000	0.000	0.000
16	B	34	ALA	0	0.067	0.025	27.998	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	35	ASP	-1	-0.793	-0.880	29.562	-0.130	-0.130	0.000	0.000	0.000	0.000
18	B	36	LEU	0	0.005	-0.008	25.984	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	37	HIS	0	0.000	0.003	24.261	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	38	HIS	0	-0.004	-0.012	26.048	-0.020	-0.020	0.000	0.000	0.000	0.000
21	B	39	ILE	0	0.013	0.005	26.081	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	40	ILE	0	0.048	0.038	21.071	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	41	LYS	1	0.917	0.980	23.762	0.220	0.220	0.000	0.000	0.000	0.000
24	B	42	ILE	0	-0.033	-0.024	25.516	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	43	GLU	-1	-0.856	-0.906	22.904	-0.183	-0.183	0.000	0.000	0.000	0.000
26	B	44	THR	0	-0.047	-0.038	20.022	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	45	ALA	0	-0.060	-0.014	22.555	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	46	LYS	1	0.866	0.938	25.432	0.149	0.149	0.000	0.000	0.000	0.000
29	B	47	ASN	0	-0.048	-0.045	23.279	0.008	0.008	0.000	0.000	0.000	0.000
30	B	48	GLY	0	0.005	0.016	20.701	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	49	GLY	0	0.067	0.040	17.004	0.007	0.007	0.000	0.000	0.000	0.000
32	B	50	ASN	0	-0.022	-0.031	15.278	0.038	0.038	0.000	0.000	0.000	0.000
33	B	51	VAL	0	0.048	0.001	17.838	0.002	0.002	0.000	0.000	0.000	0.000
34	B	52	LYS	1	0.871	0.947	11.340	0.978	0.978	0.000	0.000	0.000	0.000
35	B	53	GLU	-1	-0.881	-0.930	12.463	-0.685	-0.685	0.000	0.000	0.000	0.000
36	B	54	VAL	0	0.024	0.012	14.129	0.033	0.033	0.000	0.000	0.000	0.000
37	B	55	MET	0	-0.096	-0.051	16.343	0.050	0.050	0.000	0.000	0.000	0.000
38	B	56	ASP	-1	-0.858	-0.936	10.970	-0.778	-0.778	0.000	0.000	0.000	0.000
39	B	57	GLN	0	-0.011	0.001	12.545	0.004	0.004	0.000	0.000	0.000	0.000
40	B	58	ALA	0	-0.008	-0.009	13.526	0.066	0.066	0.000	0.000	0.000	0.000
41	B	59	LEU	0	-0.041	-0.026	14.226	0.050	0.050	0.000	0.000	0.000	0.000
42	B	60	GLU	-1	-0.891	-0.946	7.891	-0.161	-0.161	0.000	0.000	0.000	0.000
43	B	61	GLU	-1	-0.901	-0.956	12.124	-0.040	-0.040	0.000	0.000	0.000	0.000
44	B	62	TYR	0	-0.029	-0.016	14.722	0.043	0.043	0.000	0.000	0.000	0.000
45	B	63	ILE	0	0.010	-0.002	12.835	0.029	0.029	0.000	0.000	0.000	0.000
46	B	64	ARG	1	0.906	0.963	8.212	-0.059	-0.059	0.000	0.000	0.000	0.000
47	B	65	LYS	1	0.864	0.956	14.194	0.063	0.063	0.000	0.000	0.000	0.000
48	B	66	TYR	0	-0.036	-0.039	17.954	0.012	0.012	0.000	0.000	0.000	0.000
49	B	67	LEU	0	-0.082	-0.040	16.643	0.005	0.005	0.000	0.000	0.000	0.000
50	B	68	PRO	0	0.068	0.023	14.266	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	69	ASP	-1	-0.938	-0.963	13.512	0.146	0.146	0.000	0.000	0.000	0.000
52	B	70	LYS	1	0.817	0.911	13.770	-0.024	-0.024	0.000	0.000	0.000	0.000
53	B	71	LEU	-1	-0.937	-0.945	8.345	0.137	0.137	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:19:MET )