FMO DATABASE

FMODB ID: LZ689

Calculation Name: 5IOH-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IOH

Chain ID: D

ChEMBL ID:

UniProt ID: Q69YH5

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	30
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-84473.532202
FMO2-HF: Nuclear repulsion	73340.083125
FMO2-HF: Total energy	-11133.449077
FMO2-MP2: Total energy	-11166.517125

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(D:392:ARG)

Summations of interaction energy for fragment #1(D:392:ARG)

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.
-49.682	-46.417	-0.006	-1.561	-1.698	0.003

Interaction energy analysis for fragmet #1(D:392:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.001 / q_NPA : 0.992

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	D	394	THR	0	-0.054	-0.022	3.536	-10.311	-7.046	-0.006	-1.561	-1.698	0.003
4	D	395	PHE	0	0.010	-0.009	5.836	1.588	1.588	0.000	0.000	0.000	0.000
5	D	396	GLY	0	-0.001	0.008	9.109	0.121	0.121	0.000	0.000	0.000	0.000
6	D	397	GLU	-1	-0.947	-0.969	12.343	-16.681	-16.681	0.000	0.000	0.000	0.000
7	D	398	ASP	-1	-0.910	-0.947	15.343	-18.038	-18.038	0.000	0.000	0.000	0.000
8	D	399	LEU	0	-0.039	-0.024	17.641	0.610	0.610	0.000	0.000	0.000	0.000
9	D	400	SER	0	-0.020	-0.017	20.464	0.163	0.163	0.000	0.000	0.000	0.000
10	D	401	PRO	0	0.031	0.033	24.147	-0.057	-0.057	0.000	0.000	0.000	0.000
11	D	402	GLU	-1	-0.782	-0.901	25.305	-10.745	-10.745	0.000	0.000	0.000	0.000
12	D	403	VAL	0	-0.085	-0.028	28.002	0.053	0.053	0.000	0.000	0.000	0.000
13	D	404	PHE	0	-0.005	-0.015	29.963	0.190	0.190	0.000	0.000	0.000	0.000
14	D	405	ASP	-1	-0.806	-0.895	33.576	-8.226	-8.226	0.000	0.000	0.000	0.000
15	D	406	GLU	-1	-0.940	-0.970	36.151	-8.503	-8.503	0.000	0.000	0.000	0.000
16	D	407	SER	0	-0.093	-0.052	37.282	0.168	0.168	0.000	0.000	0.000	0.000
17	D	408	LEU	0	-0.060	-0.031	38.261	0.224	0.224	0.000	0.000	0.000	0.000
18	D	409	PRO	0	0.007	-0.001	37.999	-0.149	-0.149	0.000	0.000	0.000	0.000
19	D	410	ALA	0	0.054	0.025	33.359	-0.150	-0.150	0.000	0.000	0.000	0.000
20	D	411	ASN	0	-0.051	-0.024	33.097	-0.253	-0.253	0.000	0.000	0.000	0.000
21	D	412	THR	0	-0.055	-0.038	34.500	0.027	0.027	0.000	0.000	0.000	0.000
22	D	413	PRO	0	-0.008	0.020	31.259	0.120	0.120	0.000	0.000	0.000	0.000
23	D	414	LEU	0	0.014	0.001	33.974	0.120	0.120	0.000	0.000	0.000	0.000
24	D	415	ARG	1	0.901	0.941	30.208	10.108	10.108	0.000	0.000	0.000	0.000
25	D	416	LYS	1	0.921	0.971	28.686	10.002	10.002	0.000	0.000	0.000	0.000
26	D	417	GLY	0	0.021	0.008	25.734	0.009	0.009	0.000	0.000	0.000	0.000
27	D	418	GLY	0	-0.066	-0.038	22.889	0.147	0.147	0.000	0.000	0.000	0.000
28	D	419	THR	0	-0.016	-0.015	19.973	-0.154	-0.154	0.000	0.000	0.000	0.000
29	D	420	PRO	0	-0.009	0.003	15.415	-0.083	-0.083	0.000	0.000	0.000	0.000
30	D	421	VAL	0	0.006	0.007	13.790	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:392:ARG)