FMO DATABASE

FMODB ID: 9GV32

Calculation Name: 1RH5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RH5

Chain ID: B

ChEMBL ID:

UniProt ID: Q57817

Base Structure: X-ray

Registration Date: 2023-06-20

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	56
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-216017.384097
FMO2-HF: Nuclear repulsion	194509.504589
FMO2-HF: Total energy	-21507.879508
FMO2-MP2: Total energy	-21572.201149

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:11:LEU)

Summations of interaction energy for fragment #1(B:11:LEU)

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.
-5.583	-0.232	0.037	-2.531	-2.858	0.005

Interaction energy analysis for fragmet #1(B:11:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.025

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	B	13	GLU	-1	-0.850	-0.917	3.295	-3.387	1.402	0.037	-2.432	-2.395	0.005
4	B	14	PHE	0	0.033	0.018	3.552	-1.520	-1.173	0.001	-0.061	-0.287	0.000
5	B	15	ILE	0	-0.023	-0.022	4.816	-0.256	-0.041	-0.001	-0.038	-0.176	0.000
6	B	16	GLU	-1	-0.812	-0.896	7.120	0.523	0.523	0.000	0.000	0.000	0.000
7	B	17	GLU	-1	-0.841	-0.931	8.381	0.314	0.314	0.000	0.000	0.000	0.000
8	B	18	CYS	0	-0.089	-0.030	8.925	-0.132	-0.132	0.000	0.000	0.000	0.000
9	B	19	ARG	1	0.946	0.968	11.551	-0.403	-0.403	0.000	0.000	0.000	0.000
10	B	20	ARG	1	0.865	0.931	12.992	-0.523	-0.523	0.000	0.000	0.000	0.000
11	B	21	VAL	0	0.052	0.017	14.293	-0.033	-0.033	0.000	0.000	0.000	0.000
12	B	22	TRP	0	-0.094	-0.038	15.428	-0.016	-0.016	0.000	0.000	0.000	0.000
13	B	23	LEU	0	-0.015	-0.005	17.109	-0.014	-0.014	0.000	0.000	0.000	0.000
14	B	24	VAL	0	-0.075	-0.027	19.016	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	25	LEU	0	-0.011	0.001	19.422	-0.019	-0.019	0.000	0.000	0.000	0.000
16	B	26	LYS	1	0.938	0.975	22.477	-0.067	-0.067	0.000	0.000	0.000	0.000
17	B	27	LYS	1	0.950	0.966	26.192	-0.053	-0.053	0.000	0.000	0.000	0.000
18	B	28	PRO	0	0.053	0.015	28.152	0.000	0.000	0.000	0.000	0.000	0.000
19	B	29	THR	0	0.022	0.014	30.914	0.000	0.000	0.000	0.000	0.000	0.000
20	B	30	LYS	1	0.933	0.962	34.285	-0.028	-0.028	0.000	0.000	0.000	0.000
21	B	31	ASP	-1	-0.814	-0.903	36.771	0.024	0.024	0.000	0.000	0.000	0.000
22	B	32	GLU	-1	-0.906	-0.950	31.680	0.018	0.018	0.000	0.000	0.000	0.000
23	B	33	TYR	0	-0.051	-0.025	32.786	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	34	LEU	0	-0.004	-0.024	35.398	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	35	ALA	0	0.007	0.024	37.493	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	36	VAL	0	0.067	0.019	33.275	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	37	ALA	0	0.001	0.013	36.565	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	38	LYS	1	0.932	0.963	38.048	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	39	VAL	0	-0.003	0.008	37.947	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	40	THR	0	-0.020	-0.025	35.261	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.009	0.012	38.731	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	42	LEU	0	0.013	0.015	41.171	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	43	GLY	0	0.043	0.017	41.835	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	44	ILE	0	-0.007	-0.009	37.848	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	45	SER	0	0.001	0.006	42.128	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	46	LEU	0	-0.009	0.020	45.345	0.000	0.000	0.000	0.000	0.000	0.000
37	B	47	LEU	0	-0.010	-0.018	41.081	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	48	GLY	0	0.023	0.006	45.019	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	49	ILE	0	-0.012	-0.022	46.263	0.000	0.000	0.000	0.000	0.000	0.000
40	B	50	ILE	0	0.001	0.008	48.178	0.000	0.000	0.000	0.000	0.000	0.000
41	B	51	GLY	0	0.021	0.000	47.884	0.000	0.000	0.000	0.000	0.000	0.000
42	B	52	TYR	0	-0.027	-0.012	48.919	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	53	ILE	0	-0.007	-0.019	51.178	0.000	0.000	0.000	0.000	0.000	0.000
44	B	54	ILE	0	-0.021	0.006	51.028	0.000	0.000	0.000	0.000	0.000	0.000
45	B	55	HIS	0	0.012	0.002	50.293	0.000	0.000	0.000	0.000	0.000	0.000
46	B	56	VAL	0	0.014	0.014	52.445	0.000	0.000	0.000	0.000	0.000	0.000
47	B	57	PRO	0	0.032	0.022	54.821	0.000	0.000	0.000	0.000	0.000	0.000
48	B	58	ALA	0	0.037	0.019	54.942	0.000	0.000	0.000	0.000	0.000	0.000
49	B	59	THR	0	-0.086	-0.055	53.765	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	60	TYR	0	-0.003	0.000	56.153	0.000	0.000	0.000	0.000	0.000	0.000
51	B	61	ILE	0	0.052	0.022	59.424	0.000	0.000	0.000	0.000	0.000	0.000
52	B	62	LYS	1	0.924	0.957	52.909	0.019	0.019	0.000	0.000	0.000	0.000
53	B	63	GLY	0	-0.033	-0.018	59.406	0.000	0.000	0.000	0.000	0.000	0.000
54	B	64	ILE	0	-0.005	0.016	60.303	0.000	0.000	0.000	0.000	0.000	0.000
55	B	65	LEU	0	-0.027	-0.005	63.154	0.000	0.000	0.000	0.000	0.000	0.000
56	B	66	LYS	1	0.890	0.957	57.790	0.017	0.017	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:11:LEU)