FMO DATABASE

FMODB ID: Q1L1Y

Calculation Name: 3BHP-A-Xray372

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: 2023-03-14

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	52
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-241449.861197
FMO2-HF: Nuclear repulsion	220857.277532
FMO2-HF: Total energy	-20592.583665
FMO2-MP2: Total energy	-20652.184994

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.
-14.284	-8.496	8.202	-5.07	-8.921	-0.014

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 : -0.012 / q_NPA : -0.015

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	3	SER	0	0.040	0.010	2.937	-4.137	-1.759	0.219	-1.302	-1.295	-0.002
4	A	4	ASN	0	0.101	0.032	4.283	-0.978	-0.788	-0.001	-0.019	-0.169	0.000
5	A	5	ALA	0	0.017	0.016	5.905	0.275	0.275	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.869	0.911	7.376	0.516	0.516	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.004	0.009	2.543	-0.104	-0.080	1.702	-0.267	-1.459	0.000
8	A	8	ALA	0	0.009	0.005	6.690	0.282	0.282	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.806	0.872	9.726	0.448	0.448	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.001	0.003	7.576	0.139	0.139	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.007	-0.008	7.932	0.204	0.204	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.876	-0.922	11.433	-0.341	-0.341	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.027	-0.015	14.279	0.066	0.066	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.040	-0.019	13.182	0.057	0.057	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.002	0.000	15.170	0.041	0.041	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.864	0.914	17.346	0.194	0.194	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.031	-0.019	18.272	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.930	0.972	19.066	0.113	0.113	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.035	-0.019	20.858	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.007	0.017	23.118	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.007	-0.011	23.114	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.106	-0.031	18.733	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.061	0.028	22.689	0.018	0.018	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.774	-0.894	23.156	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.884	-0.942	23.007	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.744	-0.864	19.701	-0.157	-0.157	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.837	0.914	18.546	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.008	0.009	18.404	0.030	0.030	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.827	-0.886	15.679	-0.185	-0.185	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.026	-0.011	13.021	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.006	-0.007	13.514	0.053	0.053	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.966	0.983	13.492	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.026	0.014	10.410	0.123	0.123	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.954	0.975	8.882	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.026	-0.009	9.446	0.314	0.314	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.876	-0.920	7.567	0.439	0.439	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	0.002	3.559	0.623	1.183	0.007	-0.099	-0.469	0.000
38	A	38	LEU	0	0.029	0.006	4.639	1.037	1.157	-0.001	-0.006	-0.113	0.000
39	A	39	LYS	1	0.912	0.966	7.051	-1.155	-1.155	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.023	0.011	3.051	-1.598	-0.521	0.373	-0.730	-0.719	0.007
41	A	41	PHE	0	0.045	0.028	2.518	-0.264	-0.083	2.620	-0.538	-2.263	-0.008
42	A	42	ARG	1	0.971	0.979	4.661	-2.259	-2.180	-0.001	-0.008	-0.070	0.000
43	A	43	SER	0	-0.034	-0.018	4.290	-0.777	-0.702	-0.001	-0.020	-0.054	0.000
44	A	44	SER	0	-0.005	-0.011	1.943	-5.470	-4.455	3.286	-2.028	-2.274	-0.011
45	A	45	MET	0	-0.006	0.002	4.454	-0.218	-0.129	-0.001	-0.053	-0.036	0.000
46	A	46	LYS	1	0.924	0.978	7.631	-1.033	-1.033	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.027	-0.029	6.705	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.005	0.003	7.858	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.007	0.011	10.411	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.894	0.958	12.856	-0.357	-0.357	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.027	0.007	14.849	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.007	0.023	16.568	0.024	0.024	0.000	0.000	0.000	0.000

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