FMO DATABASE

FMODB ID: JM879

Calculation Name: 1RH5-B-Xray315

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: 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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	58
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-218982.743703
FMO2-HF: Nuclear repulsion	197304.286907
FMO2-HF: Total energy	-21678.456797
FMO2-MP2: Total energy	-21743.383847

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:10:ACE )

Summations of interaction energy for fragment #1(B:10:ACE )

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.
3.58	5.669	0.098	-0.913	-1.275	-0.003

Interaction energy analysis for fragmet #1(B:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.031

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	12	LYS	1	0.943	0.936	3.817	1.682	2.536	-0.007	-0.426	-0.423	0.000
4	B	13	GLU	-1	-0.851	-0.922	3.167	1.848	3.001	0.105	-0.474	-0.783	-0.003
5	B	14	PHE	0	0.037	0.027	4.222	-0.127	-0.045	0.000	-0.013	-0.069	0.000
6	B	15	ILE	0	-0.025	-0.008	5.734	-0.023	-0.023	0.000	0.000	0.000	0.000
7	B	16	GLU	-1	-0.898	-0.951	7.840	0.131	0.131	0.000	0.000	0.000	0.000
8	B	17	GLU	-1	-0.832	-0.926	7.993	0.444	0.444	0.000	0.000	0.000	0.000
9	B	18	CYS	0	-0.099	-0.039	9.465	-0.064	-0.064	0.000	0.000	0.000	0.000
10	B	19	ARG	1	0.953	0.963	11.978	0.002	0.002	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.953	0.987	12.919	-0.196	-0.196	0.000	0.000	0.000	0.000
12	B	21	VAL	0	0.057	0.022	13.881	-0.019	-0.019	0.000	0.000	0.000	0.000
13	B	22	TRP	0	-0.111	-0.037	15.755	-0.024	-0.024	0.000	0.000	0.000	0.000
14	B	23	LEU	0	-0.012	-0.003	17.580	-0.015	-0.015	0.000	0.000	0.000	0.000
15	B	24	VAL	0	-0.077	-0.027	18.399	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	25	LEU	0	-0.001	0.000	20.229	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	26	LYS	1	0.935	0.975	22.747	-0.050	-0.050	0.000	0.000	0.000	0.000
18	B	27	LYS	1	0.951	0.963	26.373	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	28	PRO	0	0.047	0.014	28.568	0.001	0.001	0.000	0.000	0.000	0.000
20	B	29	THR	0	0.029	0.042	31.252	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	30	LYS	1	0.962	0.962	34.533	-0.012	-0.012	0.000	0.000	0.000	0.000
22	B	31	ASP	-1	-0.818	-0.926	37.165	0.021	0.021	0.000	0.000	0.000	0.000
23	B	32	GLU	-1	-0.943	-0.958	31.499	0.032	0.032	0.000	0.000	0.000	0.000
24	B	33	TYR	0	-0.028	-0.017	33.480	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	34	LEU	0	-0.013	-0.027	35.751	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	35	ALA	0	0.015	0.025	37.385	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	36	VAL	0	0.063	0.012	33.569	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	37	ALA	0	-0.012	-0.002	36.774	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	38	LYS	1	0.931	0.963	38.452	-0.014	-0.014	0.000	0.000	0.000	0.000
30	B	39	VAL	0	0.002	0.019	37.856	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	40	THR	0	-0.023	-0.015	35.762	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	41	ALA	0	0.018	0.017	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	42	LEU	0	0.024	0.031	41.613	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	43	GLY	0	0.042	0.016	42.052	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	44	ILE	0	-0.006	-0.007	38.538	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	45	SER	0	-0.004	-0.013	42.536	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	46	LEU	0	-0.017	0.019	45.420	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	47	LEU	0	-0.011	-0.020	41.099	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	48	GLY	0	0.029	0.008	45.431	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	49	ILE	0	-0.011	-0.018	46.771	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	50	ILE	0	0.002	0.008	48.280	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	51	GLY	0	0.015	-0.004	48.448	0.000	0.000	0.000	0.000	0.000	0.000
43	B	52	TYR	0	-0.023	-0.008	49.450	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	53	ILE	0	-0.014	-0.023	51.909	0.000	0.000	0.000	0.000	0.000	0.000
45	B	54	ILE	0	-0.016	0.007	51.486	0.000	0.000	0.000	0.000	0.000	0.000
46	B	55	HIS	0	0.026	0.008	51.267	0.000	0.000	0.000	0.000	0.000	0.000
47	B	56	VAL	0	0.019	0.043	53.403	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	57	PRO	0	0.006	0.016	55.976	0.000	0.000	0.000	0.000	0.000	0.000
49	B	58	ALA	0	0.058	0.022	55.956	0.000	0.000	0.000	0.000	0.000	0.000
50	B	59	THR	0	-0.083	-0.086	55.413	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	60	TYR	0	-0.026	-0.008	57.601	0.000	0.000	0.000	0.000	0.000	0.000
52	B	61	ILE	0	0.051	0.027	60.900	0.000	0.000	0.000	0.000	0.000	0.000
53	B	62	LYS	1	0.924	0.958	54.750	0.004	0.004	0.000	0.000	0.000	0.000
54	B	63	GLY	0	-0.043	-0.025	60.982	0.000	0.000	0.000	0.000	0.000	0.000
55	B	64	ILE	0	0.014	0.021	62.154	0.000	0.000	0.000	0.000	0.000	0.000
56	B	65	LEU	0	-0.044	-0.022	64.451	0.000	0.000	0.000	0.000	0.000	0.000
57	B	66	LYS	1	0.859	0.953	59.912	0.005	0.005	0.000	0.000	0.000	0.000
58	B	67	NME	0	0.029	0.016	65.110	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:ACE )