FMO DATABASE

FMODB ID: GNJ51

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

Total energy (hartree)

FMO2-HF: Electronic energy	-74934.695456
FMO2-HF: Nuclear repulsion	63980.554522
FMO2-HF: Total energy	-10954.140933
FMO2-MP2: Total energy	-10986.792716

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.
-46.125	-44.517	-0.008	-0.763	-0.837	0.002

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 : -0.943 / q_NPA : -0.982

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	W	979	PRO	0	-0.036	-0.004	3.839	-0.558	1.036	-0.007	-0.762	-0.825	0.002
4	W	980	SER	0	-0.020	-0.030	5.297	-2.485	-2.471	-0.001	-0.001	-0.012	0.000
5	W	981	GLU	-1	-0.946	-0.972	8.307	19.329	19.329	0.000	0.000	0.000	0.000
6	W	982	GLU	-1	-0.904	-0.928	11.395	18.856	18.856	0.000	0.000	0.000	0.000
7	W	983	GLY	0	0.015	0.027	10.803	-0.945	-0.945	0.000	0.000	0.000	0.000
8	W	984	ARG	1	0.877	0.920	11.826	-14.069	-14.069	0.000	0.000	0.000	0.000
9	W	985	ARG	1	0.892	0.946	13.974	-16.901	-16.901	0.000	0.000	0.000	0.000
10	W	986	LEU	0	0.118	0.067	14.977	-0.983	-0.983	0.000	0.000	0.000	0.000
11	W	987	GLU	-1	-0.967	-1.002	17.011	14.185	14.185	0.000	0.000	0.000	0.000
12	W	988	HIS	0	0.042	0.021	16.486	-1.053	-1.053	0.000	0.000	0.000	0.000
13	W	989	PHE	0	0.080	0.034	21.776	-0.207	-0.207	0.000	0.000	0.000	0.000
14	W	990	THR	0	-0.006	-0.002	23.956	-0.280	-0.280	0.000	0.000	0.000	0.000
15	W	991	LYS	1	0.941	0.961	19.296	-15.075	-15.075	0.000	0.000	0.000	0.000
16	W	992	LEU	0	-0.001	0.007	25.002	-0.083	-0.083	0.000	0.000	0.000	0.000
17	W	993	ARG	1	0.910	0.968	27.628	-10.720	-10.720	0.000	0.000	0.000	0.000
18	W	994	PRO	0	0.040	0.025	30.549	0.187	0.187	0.000	0.000	0.000	0.000
19	W	995	LYS	1	0.938	0.965	27.384	-10.802	-10.802	0.000	0.000	0.000	0.000
20	W	996	ARG	1	1.003	0.994	32.668	-8.255	-8.255	0.000	0.000	0.000	0.000
21	W	997	ASN	0	0.004	0.005	34.439	0.307	0.307	0.000	0.000	0.000	0.000
22	W	998	LYS	1	0.951	0.982	32.260	-9.510	-9.510	0.000	0.000	0.000	0.000
23	W	999	LYS	1	0.970	0.977	36.916	-7.173	-7.173	0.000	0.000	0.000	0.000
24	W	1000	GLN	0	0.059	0.027	37.903	-0.055	-0.055	0.000	0.000	0.000	0.000
25	W	1001	GLN	0	0.038	0.022	32.971	0.372	0.372	0.000	0.000	0.000	0.000
26	W	1002	PRO	0	-0.019	0.002	30.677	-0.207	-0.207	0.000	0.000	0.000	0.000

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