FMO DATABASE

FMODB ID: VR9Q1

Calculation Name: 3AAE-W-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AAE

Chain ID: W

ChEMBL ID:

UniProt ID: P14315

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	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	26
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-74942.640141
FMO2-HF: Nuclear repulsion	63988.837511
FMO2-HF: Total energy	-10953.80263
FMO2-MP2: Total energy	-10986.494288

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(W:977:GLU)

Summations of interaction energy for fragment #1(W:977: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.
-51.22	-49.267	-0.011	-0.944	-0.997	0.003

Interaction energy analysis for fragmet #1(W:977:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.937 / q_NPA : -0.980

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

Sort

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	W	979	PRO	0	-0.050	0.003	3.790	-2.019	-0.073	-0.010	-0.943	-0.993	0.003
4	W	980	SER	0	0.018	0.006	5.236	-3.388	-3.381	-0.001	-0.001	-0.004	0.000
5	W	981	GLU	-1	-0.952	-0.975	7.578	19.488	19.488	0.000	0.000	0.000	0.000
6	W	982	GLU	-1	-0.909	-0.941	10.777	17.055	17.055	0.000	0.000	0.000	0.000
7	W	983	GLY	0	-0.009	0.018	10.191	-0.901	-0.901	0.000	0.000	0.000	0.000
8	W	984	ARG	1	0.883	0.910	11.196	-14.244	-14.244	0.000	0.000	0.000	0.000
9	W	985	ARG	1	0.931	0.966	13.634	-17.320	-17.320	0.000	0.000	0.000	0.000
10	W	986	LEU	0	0.127	0.061	14.659	-0.816	-0.816	0.000	0.000	0.000	0.000
11	W	987	GLU	-1	-1.030	-1.015	16.667	13.464	13.464	0.000	0.000	0.000	0.000
12	W	988	HIS	0	0.031	0.014	15.858	-1.202	-1.202	0.000	0.000	0.000	0.000
13	W	989	PHE	0	0.080	0.027	21.184	-0.179	-0.179	0.000	0.000	0.000	0.000
14	W	990	THR	0	-0.040	-0.027	24.114	-0.271	-0.271	0.000	0.000	0.000	0.000
15	W	991	LYS	1	0.929	0.962	18.936	-14.994	-14.994	0.000	0.000	0.000	0.000
16	W	992	LEU	0	-0.012	0.004	24.497	-0.152	-0.152	0.000	0.000	0.000	0.000
17	W	993	ARG	1	0.967	1.000	27.354	-10.566	-10.566	0.000	0.000	0.000	0.000
18	W	994	PRO	0	0.047	0.014	29.927	0.170	0.170	0.000	0.000	0.000	0.000
19	W	995	LYS	1	0.953	0.991	26.795	-10.833	-10.833	0.000	0.000	0.000	0.000
20	W	996	ARG	1	1.011	0.994	32.073	-8.377	-8.377	0.000	0.000	0.000	0.000
21	W	997	ASN	0	-0.005	-0.002	34.184	0.369	0.369	0.000	0.000	0.000	0.000
22	W	998	LYS	1	0.946	0.977	31.795	-9.548	-9.548	0.000	0.000	0.000	0.000
23	W	999	LYS	1	0.981	0.990	36.776	-7.060	-7.060	0.000	0.000	0.000	0.000
24	W	1000	GLN	0	0.046	0.008	37.500	-0.144	-0.144	0.000	0.000	0.000	0.000
25	W	1001	GLN	0	0.010	0.009	32.912	0.403	0.403	0.000	0.000	0.000	0.000
26	W	1002	PRO	0	0.003	0.023	30.854	-0.155	-0.155	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(W:977:GLU)