FMO DATABASE

FMODB ID: 14MNZ

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	OptHSide
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	-74971.078236
FMO2-HF: Nuclear repulsion	64017.092978
FMO2-HF: Total energy	-10953.985258
FMO2-MP2: Total energy	-10986.655212

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.
-49.847	-47.927	-0.013	-0.92	-0.986	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 : -0.941 / q_NPA : -0.983

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	-0.044	-0.002	3.790	-1.844	0.069	-0.012	-0.919	-0.982	0.003
4	W	980	SER	0	0.026	0.013	5.299	-3.043	-3.036	-0.001	-0.001	-0.004	0.000
5	W	981	GLU	-1	-0.953	-0.978	7.613	19.718	19.718	0.000	0.000	0.000	0.000
6	W	982	GLU	-1	-0.934	-0.950	10.799	17.787	17.787	0.000	0.000	0.000	0.000
7	W	983	GLY	0	0.002	0.021	10.190	-0.931	-0.931	0.000	0.000	0.000	0.000
8	W	984	ARG	1	0.882	0.913	11.198	-14.312	-14.312	0.000	0.000	0.000	0.000
9	W	985	ARG	1	0.922	0.963	13.612	-17.437	-17.437	0.000	0.000	0.000	0.000
10	W	986	LEU	0	0.117	0.059	14.640	-0.837	-0.837	0.000	0.000	0.000	0.000
11	W	987	GLU	-1	-0.993	-1.000	16.650	13.860	13.860	0.000	0.000	0.000	0.000
12	W	988	HIS	0	0.030	0.012	15.870	-1.226	-1.226	0.000	0.000	0.000	0.000
13	W	989	PHE	0	0.074	0.022	21.203	-0.197	-0.197	0.000	0.000	0.000	0.000
14	W	990	THR	0	-0.044	-0.023	24.003	-0.273	-0.273	0.000	0.000	0.000	0.000
15	W	991	LYS	1	0.955	0.970	18.940	-15.095	-15.095	0.000	0.000	0.000	0.000
16	W	992	LEU	0	-0.006	0.006	24.508	-0.157	-0.157	0.000	0.000	0.000	0.000
17	W	993	ARG	1	0.945	0.993	27.369	-10.703	-10.703	0.000	0.000	0.000	0.000
18	W	994	PRO	0	0.039	0.018	29.936	0.183	0.183	0.000	0.000	0.000	0.000
19	W	995	LYS	1	0.945	0.975	27.011	-10.809	-10.809	0.000	0.000	0.000	0.000
20	W	996	ARG	1	1.008	0.993	32.076	-8.326	-8.326	0.000	0.000	0.000	0.000
21	W	997	ASN	0	-0.002	-0.002	34.180	0.344	0.344	0.000	0.000	0.000	0.000
22	W	998	LYS	1	0.961	0.989	31.955	-9.548	-9.548	0.000	0.000	0.000	0.000
23	W	999	LYS	1	0.975	0.985	36.767	-7.092	-7.092	0.000	0.000	0.000	0.000
24	W	1000	GLN	0	0.048	0.013	37.486	-0.121	-0.121	0.000	0.000	0.000	0.000
25	W	1001	GLN	0	0.024	0.013	32.806	0.402	0.402	0.000	0.000	0.000	0.000
26	W	1002	PRO	0	-0.011	0.014	30.691	-0.190	-0.190	0.000	0.000	0.000	0.000

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