FMO DATABASE

FMODB ID: N3RJQ

Calculation Name: 1RH5-C-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RH5

Chain ID: C

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	34
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-101765.246785
FMO2-HF: Nuclear repulsion	89340.040372
FMO2-HF: Total energy	-12425.206413
FMO2-MP2: Total energy	-12462.868788

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(C:20:ACE )

Summations of interaction energy for fragment #1(C:20: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.
3.123	3.705	-0.007	-0.317	-0.258	0

Interaction energy analysis for fragmet #1(C:20:ACE )

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 : -0.001

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].
3	C	22	THR	0	-0.021	-0.015	3.808	1.544	2.126	-0.007	-0.317	-0.258
4	C	23	PHE	0	0.070	0.023	7.219	0.045	0.045	0.000	0.000	0.000
5	C	24	SER	0	-0.074	-0.024	10.390	0.080	0.080	0.000	0.000	0.000
6	C	25	LYS	1	0.997	0.984	12.419	0.270	0.270	0.000	0.000	0.000
7	C	26	ILE	0	0.024	0.009	15.194	0.019	0.019	0.000	0.000	0.000
8	C	27	ARG	1	0.934	0.985	8.776	0.974	0.974	0.000	0.000	0.000
9	C	28	VAL	0	0.046	0.023	15.335	0.040	0.040	0.000	0.000	0.000
10	C	29	LYS	1	0.949	0.973	16.731	0.195	0.195	0.000	0.000	0.000
11	C	30	PRO	0	0.060	0.021	16.638	0.017	0.017	0.000	0.000	0.000
12	C	31	GLU	-1	-0.823	-0.927	19.032	-0.181	-0.181	0.000	0.000	0.000
13	C	32	HIS	0	0.002	0.016	21.327	0.016	0.016	0.000	0.000	0.000
14	C	33	VAL	0	0.004	0.003	18.293	0.015	0.015	0.000	0.000	0.000
15	C	34	ILE	0	0.001	0.006	21.710	0.017	0.017	0.000	0.000	0.000
16	C	35	GLY	0	0.049	0.024	24.068	0.013	0.013	0.000	0.000	0.000
17	C	36	VAL	0	0.003	-0.003	23.775	0.010	0.010	0.000	0.000	0.000
18	C	37	THR	0	-0.030	-0.012	23.984	0.011	0.011	0.000	0.000	0.000
19	C	38	VAL	0	0.000	-0.006	26.621	0.010	0.010	0.000	0.000	0.000
20	C	39	ALA	0	-0.019	-0.011	29.465	0.007	0.007	0.000	0.000	0.000
21	C	40	PHE	0	-0.002	-0.002	28.893	0.005	0.005	0.000	0.000	0.000
22	C	41	VAL	0	0.017	0.014	29.784	0.006	0.006	0.000	0.000	0.000
23	C	42	ILE	0	-0.021	0.000	32.315	0.005	0.005	0.000	0.000	0.000
24	C	43	ILE	0	0.014	-0.006	33.421	0.004	0.004	0.000	0.000	0.000
25	C	44	GLU	-1	-0.886	-0.954	33.454	-0.041	-0.041	0.000	0.000	0.000
26	C	45	ALA	0	-0.047	-0.022	35.955	0.004	0.004	0.000	0.000	0.000
27	C	46	ILE	0	-0.058	-0.023	37.871	0.003	0.003	0.000	0.000	0.000
28	C	47	LEU	0	-0.023	-0.016	37.075	0.003	0.003	0.000	0.000	0.000
29	C	48	THR	0	-0.059	-0.017	38.837	0.003	0.003	0.000	0.000	0.000
30	C	49	TYR	0	-0.057	-0.037	38.851	0.003	0.003	0.000	0.000	0.000
31	C	50	GLY	0	0.054	0.039	43.141	0.000	0.000	0.000	0.000	0.000
32	C	51	ARG	1	0.875	0.922	44.809	0.024	0.024	0.000	0.000	0.000
33	C	52	PHE	0	-0.047	-0.019	47.921	0.001	0.001	0.000	0.000	0.000
34	C	53	NME	0	0.028	0.036	46.006	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:20:ACE )