FMO DATABASE

FMODB ID: 43RRN

Calculation Name: 3AAE-W-Xray317

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: 2021-09-07

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	27
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-76202.425948
FMO2-HF: Nuclear repulsion	65097.215736
FMO2-HF: Total energy	-11105.210212
FMO2-MP2: Total energy	-11138.338402

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:976:ACE )

Summations of interaction energy for fragment #1(W:976: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.
1.954	2.519	-0.004	-0.277	-0.283	0

Interaction energy analysis for fragmet #1(W:976:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.007

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	W	978	LEU	0	0.016	-0.022	3.854	1.582	2.147	-0.004	-0.277	-0.283
4	W	979	PRO	0	-0.050	0.004	7.218	0.043	0.043	0.000	0.000	0.000
5	W	980	SER	0	0.020	0.007	10.237	0.140	0.140	0.000	0.000	0.000
6	W	981	GLU	-1	-0.953	-0.976	12.872	-0.286	-0.286	0.000	0.000	0.000
7	W	982	GLU	-1	-0.909	-0.942	16.131	-0.248	-0.248	0.000	0.000	0.000
8	W	983	GLY	0	-0.007	0.019	15.458	0.029	0.029	0.000	0.000	0.000
9	W	984	ARG	1	0.879	0.908	16.499	0.188	0.188	0.000	0.000	0.000
10	W	985	ARG	1	0.932	0.966	18.057	0.245	0.245	0.000	0.000	0.000
11	W	986	LEU	0	0.127	0.061	18.934	0.024	0.024	0.000	0.000	0.000
12	W	987	GLU	-1	-1.032	-1.015	20.616	-0.153	-0.153	0.000	0.000	0.000
13	W	988	HIS	0	0.034	0.014	19.181	0.032	0.032	0.000	0.000	0.000
14	W	989	PHE	0	0.076	0.025	24.557	0.009	0.009	0.000	0.000	0.000
15	W	990	THR	0	-0.038	-0.025	27.172	0.006	0.006	0.000	0.000	0.000
16	W	991	LYS	1	0.931	0.964	21.219	0.154	0.154	0.000	0.000	0.000
17	W	992	LEU	0	-0.013	0.004	27.057	0.006	0.006	0.000	0.000	0.000
18	W	993	ARG	1	0.966	0.999	29.916	0.070	0.070	0.000	0.000	0.000
19	W	994	PRO	0	0.042	0.011	32.188	0.000	0.000	0.000	0.000	0.000
20	W	995	LYS	1	0.955	0.993	28.398	0.054	0.054	0.000	0.000	0.000
21	W	996	ARG	1	1.008	0.992	33.886	0.028	0.028	0.000	0.000	0.000
22	W	997	ASN	0	-0.007	-0.004	35.534	-0.001	-0.001	0.000	0.000	0.000
23	W	998	LYS	1	0.950	0.979	33.295	0.025	0.025	0.000	0.000	0.000
24	W	999	LYS	1	0.965	0.980	37.860	0.013	0.013	0.000	0.000	0.000
25	W	1000	GLN	0	0.028	-0.004	38.220	0.003	0.003	0.000	0.000	0.000
26	W	1001	GLN	0	-0.026	-0.015	33.217	-0.004	-0.004	0.000	0.000	0.000
27	W	1002	PRO	-1	-0.922	-0.930	31.678	-0.005	-0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(W:976:ACE )