FMO DATABASE

FMODB ID: 7G5ZK

Calculation Name: 1RH5-C-Xray372

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: 2023-06-19

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	32
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-99700.254958
FMO2-HF: Nuclear repulsion	87445.568474
FMO2-HF: Total energy	-12254.686483
FMO2-MP2: Total energy	-12291.746213

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:21:GLU)

Summations of interaction energy for fragment #1(C:21:GLU)

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.
-91.342	-88.33	-0.011	-1.397	-1.604	0.005

Interaction energy analysis for fragmet #1(C:21:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.900 / q_NPA : -0.945

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	C	23	PHE	0	0.026	0.012	3.858	3.475	6.267	-0.012	-1.355	-1.425	0.005
4	C	24	SER	0	-0.024	-0.005	5.677	-2.663	-2.663	0.000	0.000	0.000	0.000
5	C	25	LYS	1	0.973	0.989	6.719	-35.935	-35.935	0.000	0.000	0.000	0.000
6	C	26	ILE	0	0.029	0.028	9.809	-1.561	-1.561	0.000	0.000	0.000	0.000
7	C	27	ARG	1	0.906	0.938	3.624	-46.937	-46.717	0.001	-0.042	-0.179	0.000
8	C	28	VAL	0	0.026	0.029	11.109	-1.039	-1.039	0.000	0.000	0.000	0.000
9	C	29	LYS	1	0.885	0.919	13.259	-15.976	-15.976	0.000	0.000	0.000	0.000
10	C	30	PRO	0	0.047	0.010	13.955	-0.643	-0.643	0.000	0.000	0.000	0.000
11	C	31	GLU	-1	-0.757	-0.872	16.296	15.663	15.663	0.000	0.000	0.000	0.000
12	C	32	HIS	0	0.005	0.018	18.317	-0.714	-0.714	0.000	0.000	0.000	0.000
13	C	33	VAL	0	0.012	0.009	15.429	-0.505	-0.505	0.000	0.000	0.000	0.000
14	C	34	ILE	0	0.004	0.018	18.874	-0.633	-0.633	0.000	0.000	0.000	0.000
15	C	35	GLY	0	0.031	0.016	21.565	-0.586	-0.586	0.000	0.000	0.000	0.000
16	C	36	VAL	0	-0.005	-0.012	21.612	-0.527	-0.527	0.000	0.000	0.000	0.000
17	C	37	THR	0	-0.034	-0.024	21.441	-0.396	-0.396	0.000	0.000	0.000	0.000
18	C	38	VAL	0	-0.008	-0.009	24.067	-0.462	-0.462	0.000	0.000	0.000	0.000
19	C	39	ALA	0	0.002	-0.001	26.868	-0.430	-0.430	0.000	0.000	0.000	0.000
20	C	40	PHE	0	-0.013	-0.003	26.073	-0.291	-0.291	0.000	0.000	0.000	0.000
21	C	41	VAL	0	0.018	0.009	27.575	-0.360	-0.360	0.000	0.000	0.000	0.000
22	C	42	ILE	0	-0.010	-0.007	30.040	-0.371	-0.371	0.000	0.000	0.000	0.000
23	C	43	ILE	0	-0.003	-0.001	30.423	-0.323	-0.323	0.000	0.000	0.000	0.000
24	C	44	GLU	-1	-0.855	-0.934	31.624	8.854	8.854	0.000	0.000	0.000	0.000
25	C	45	ALA	0	-0.028	-0.008	33.718	-0.311	-0.311	0.000	0.000	0.000	0.000
26	C	46	ILE	0	-0.012	-0.004	35.894	-0.299	-0.299	0.000	0.000	0.000	0.000
27	C	47	LEU	0	-0.022	-0.009	34.771	-0.287	-0.287	0.000	0.000	0.000	0.000
28	C	48	THR	0	-0.044	-0.022	36.531	-0.248	-0.248	0.000	0.000	0.000	0.000
29	C	49	TYR	0	-0.016	-0.025	36.529	-0.250	-0.250	0.000	0.000	0.000	0.000
30	C	50	GLY	0	0.007	0.016	41.009	-0.127	-0.127	0.000	0.000	0.000	0.000
31	C	51	ARG	1	0.795	0.911	41.351	-7.312	-7.312	0.000	0.000	0.000	0.000
32	C	52	PHE	0	0.008	0.010	44.772	-0.148	-0.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:21:GLU)