FMO DATABASE

FMODB ID: M315Z

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	OptAll
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	-215909.333235
FMO2-HF: Nuclear repulsion	194401.094067
FMO2-HF: Total energy	-21508.239168
FMO2-MP2: Total energy	-21572.480116

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.
-4.119	0.489	-0.005	-2.237	-2.365	0.001

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 : 0.071 / q_NPA : 0.030

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	13	GLU	-1	-0.843	-0.914	3.476	-2.547	1.733	-0.003	-2.203	-2.073	0.001
4	B	14	PHE	0	0.057	0.026	3.919	-0.943	-0.753	-0.001	-0.016	-0.173	0.000
5	B	15	ILE	0	0.003	0.003	5.166	-0.248	-0.110	-0.001	-0.018	-0.119	0.000
6	B	16	GLU	-1	-0.777	-0.860	7.586	0.455	0.455	0.000	0.000	0.000	0.000
7	B	17	GLU	-1	-0.871	-0.946	8.612	0.308	0.308	0.000	0.000	0.000	0.000
8	B	18	CYS	0	-0.067	-0.032	9.429	-0.103	-0.103	0.000	0.000	0.000	0.000
9	B	19	ARG	1	0.861	0.913	11.340	-0.401	-0.401	0.000	0.000	0.000	0.000
10	B	20	ARG	1	0.835	0.916	13.024	-0.479	-0.479	0.000	0.000	0.000	0.000
11	B	21	VAL	0	0.033	0.008	14.403	-0.028	-0.028	0.000	0.000	0.000	0.000
12	B	22	TRP	0	-0.046	-0.026	15.776	-0.010	-0.010	0.000	0.000	0.000	0.000
13	B	23	LEU	0	-0.014	-0.004	17.526	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	24	VAL	0	-0.016	0.000	19.301	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	25	LEU	0	-0.029	-0.002	19.622	-0.017	-0.017	0.000	0.000	0.000	0.000
16	B	26	LYS	1	0.921	0.960	22.664	-0.057	-0.057	0.000	0.000	0.000	0.000
17	B	27	LYS	1	0.950	0.972	26.368	-0.045	-0.045	0.000	0.000	0.000	0.000
18	B	28	PRO	0	0.039	0.021	28.321	0.001	0.001	0.000	0.000	0.000	0.000
19	B	29	THR	0	0.001	-0.009	31.153	0.001	0.001	0.000	0.000	0.000	0.000
20	B	30	LYS	1	0.928	0.954	34.648	-0.023	-0.023	0.000	0.000	0.000	0.000
21	B	31	ASP	-1	-0.793	-0.887	37.344	0.019	0.019	0.000	0.000	0.000	0.000
22	B	32	GLU	-1	-0.892	-0.938	32.124	0.014	0.014	0.000	0.000	0.000	0.000
23	B	33	TYR	0	-0.012	-0.007	33.222	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	34	LEU	0	-0.023	-0.027	35.766	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	35	ALA	0	-0.023	0.003	38.458	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	36	VAL	0	0.046	0.015	33.686	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	37	ALA	0	0.013	0.019	37.036	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	38	LYS	1	0.926	0.967	38.545	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	39	VAL	0	0.017	0.014	38.766	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	40	THR	0	-0.013	-0.023	35.798	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.023	0.016	39.255	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	42	LEU	0	0.006	0.020	41.888	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	43	GLY	0	0.026	0.012	42.158	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	44	ILE	0	0.002	-0.009	38.065	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	45	SER	0	-0.026	-0.023	42.478	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	46	LEU	0	-0.022	0.000	46.107	0.000	0.000	0.000	0.000	0.000	0.000
37	B	47	LEU	0	0.008	-0.001	41.862	0.000	0.000	0.000	0.000	0.000	0.000
38	B	48	GLY	0	0.017	0.013	45.627	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	49	ILE	0	-0.010	-0.010	46.595	0.000	0.000	0.000	0.000	0.000	0.000
40	B	50	ILE	0	0.006	0.003	48.592	0.000	0.000	0.000	0.000	0.000	0.000
41	B	51	GLY	0	0.027	0.012	48.057	0.000	0.000	0.000	0.000	0.000	0.000
42	B	52	TYR	0	-0.026	-0.020	49.064	0.000	0.000	0.000	0.000	0.000	0.000
43	B	53	ILE	0	0.003	-0.011	51.372	0.000	0.000	0.000	0.000	0.000	0.000
44	B	54	ILE	0	-0.005	0.014	51.032	0.000	0.000	0.000	0.000	0.000	0.000
45	B	55	HIS	0	0.007	-0.006	50.378	0.000	0.000	0.000	0.000	0.000	0.000
46	B	56	VAL	0	0.003	0.010	52.607	0.000	0.000	0.000	0.000	0.000	0.000
47	B	57	PRO	0	0.026	0.019	55.035	0.000	0.000	0.000	0.000	0.000	0.000
48	B	58	ALA	0	0.053	0.029	55.252	0.000	0.000	0.000	0.000	0.000	0.000
49	B	59	THR	0	-0.039	-0.035	53.618	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	60	TYR	0	0.016	0.017	56.255	0.000	0.000	0.000	0.000	0.000	0.000
51	B	61	ILE	0	0.023	0.016	59.583	0.000	0.000	0.000	0.000	0.000	0.000
52	B	62	LYS	1	0.876	0.922	52.859	0.019	0.019	0.000	0.000	0.000	0.000
53	B	63	GLY	0	-0.003	0.007	59.278	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	64	ILE	0	-0.002	-0.001	60.419	0.000	0.000	0.000	0.000	0.000	0.000
55	B	65	LEU	0	0.017	0.018	63.527	0.000	0.000	0.000	0.000	0.000	0.000
56	B	66	LYS	1	0.808	0.916	58.203	0.017	0.017	0.000	0.000	0.000	0.000

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