FMO DATABASE

FMODB ID: Q83YY

Calculation Name: 3BHP-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BHP

Chain ID: A

ChEMBL ID:

UniProt ID: O31818

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
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-242051.389758
FMO2-HF: Nuclear repulsion	221439.874518
FMO2-HF: Total energy	-20611.515241
FMO2-MP2: Total energy	-20671.25461

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.
-12.341	-5.735	6.811	-4.832	-8.587	-0.015

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 : -0.008

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	A	3	SER	0	0.023	0.004	2.961	-3.476	-1.189	0.197	-1.243	-1.241	-0.003
4	A	4	ASN	0	0.113	0.034	4.849	-0.701	-0.556	0.000	-0.009	-0.136	0.000
5	A	5	ALA	0	0.032	0.025	6.233	0.259	0.259	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.912	0.953	7.243	0.787	0.787	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.003	0.018	2.337	0.191	-0.121	2.000	-0.291	-1.398	0.000
8	A	8	ALA	0	0.018	0.007	6.578	0.309	0.309	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.852	0.910	9.675	0.549	0.549	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.001	0.002	6.985	0.156	0.156	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.004	-0.011	7.865	0.225	0.225	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.909	-0.950	11.216	-0.406	-0.406	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.021	-0.013	14.014	0.078	0.078	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.037	-0.013	12.765	0.068	0.068	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.001	-0.002	14.796	0.051	0.051	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.898	0.938	17.081	0.273	0.273	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.021	-0.009	17.868	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.932	0.971	18.758	0.162	0.162	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.041	-0.022	20.484	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.005	0.015	22.749	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.014	-0.012	22.721	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.114	-0.035	18.302	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.052	0.017	22.322	0.025	0.025	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.813	-0.935	22.738	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.887	-0.940	22.933	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.808	-0.901	19.278	-0.195	-0.195	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.882	0.953	18.270	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.030	0.020	18.338	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.823	-0.887	15.535	-0.268	-0.268	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.039	-0.001	12.466	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.038	-0.024	13.447	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.972	0.983	13.459	0.080	0.080	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.028	0.016	10.213	0.105	0.105	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.953	0.978	8.890	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.032	-0.012	9.421	0.340	0.340	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.914	-0.967	7.502	0.317	0.317	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.007	-0.006	3.177	-0.023	0.843	0.042	-0.223	-0.685	-0.001
38	A	38	LEU	0	0.028	0.005	4.580	1.234	1.365	0.000	-0.009	-0.122	0.000
39	A	39	LYS	1	0.913	0.969	6.908	-0.957	-0.957	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.015	0.003	2.799	-1.113	-0.245	0.382	-0.625	-0.625	0.004
41	A	41	PHE	0	0.033	0.014	2.943	3.405	4.245	1.567	-0.421	-1.985	-0.005
42	A	42	ARG	1	0.971	0.975	4.549	-2.588	-2.491	0.000	-0.008	-0.089	0.000
43	A	43	SER	0	-0.075	-0.031	4.505	-1.324	-1.234	0.000	-0.028	-0.063	0.000
44	A	44	SER	0	0.045	0.015	1.981	-6.873	-5.357	2.623	-1.934	-2.206	-0.010
45	A	45	MET	0	-0.030	-0.002	4.538	-0.721	-0.643	0.000	-0.041	-0.037	0.000
46	A	46	LYS	1	0.930	0.982	7.692	-1.574	-1.574	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.013	-0.023	6.126	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.009	-0.004	7.622	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.030	0.018	10.393	-0.097	-0.097	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.894	0.959	12.835	-0.541	-0.541	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.020	0.000	14.802	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.038	0.043	16.504	0.016	0.016	0.000	0.000	0.000	0.000
53	A	53	NME	0	-0.027	-0.017	18.412	0.027	0.027	0.000	0.000	0.000	0.000

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