FMO DATABASE

FMODB ID: K31Q3

Calculation Name: 1ZAX-Z-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZAX

Chain ID: Z

ChEMBL ID:

UniProt ID: P29394

Base Structure: X-ray

Registration Date: 2023-06-21

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	29
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-95653.778935
FMO2-HF: Nuclear repulsion	84440.97769
FMO2-HF: Total energy	-11212.801245
FMO2-MP2: Total energy	-11246.366376

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(Z:2:THR)

Summations of interaction energy for fragment #1(Z:2:THR)

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.
-38.641	-41.341	27.097	-12.466	-11.932	-0.094

Interaction energy analysis for fragmet #1(Z:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.067

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	Z	4	ASP	-1	-0.847	-0.938	2.169	-4.693	-1.671	1.753	-1.809	-2.966	-0.016
4	Z	5	GLU	-1	-0.864	-0.907	1.605	-35.433	-41.819	25.330	-10.621	-8.324	-0.078
5	Z	6	ILE	0	-0.038	-0.010	3.401	1.477	2.014	0.015	-0.030	-0.522	0.000
6	Z	7	ILE	0	-0.019	-0.012	5.300	0.646	0.773	-0.001	-0.006	-0.120	0.000
7	Z	8	GLU	-1	-0.786	-0.862	6.737	-2.162	-2.162	0.000	0.000	0.000	0.000
8	Z	9	ALA	0	-0.067	-0.040	7.442	0.437	0.437	0.000	0.000	0.000	0.000
9	Z	10	ILE	0	-0.034	-0.030	9.149	0.365	0.365	0.000	0.000	0.000	0.000
10	Z	11	GLU	-1	-0.956	-0.979	10.948	-1.091	-1.091	0.000	0.000	0.000	0.000
11	Z	12	LYS	1	0.753	0.859	10.220	1.849	1.849	0.000	0.000	0.000	0.000
12	Z	13	LEU	0	-0.057	0.010	12.595	0.104	0.104	0.000	0.000	0.000	0.000
13	Z	14	THR	0	-0.025	-0.050	15.400	0.047	0.047	0.000	0.000	0.000	0.000
14	Z	15	VAL	0	0.025	-0.011	18.477	0.009	0.009	0.000	0.000	0.000	0.000
15	Z	16	SER	0	-0.015	-0.017	20.774	0.025	0.025	0.000	0.000	0.000	0.000
16	Z	17	GLU	-1	-0.803	-0.868	16.655	-0.391	-0.391	0.000	0.000	0.000	0.000
17	Z	18	LEU	0	0.015	0.026	15.212	0.027	0.027	0.000	0.000	0.000	0.000
18	Z	19	ALA	0	0.005	-0.002	17.434	0.047	0.047	0.000	0.000	0.000	0.000
19	Z	20	GLU	-1	-0.847	-0.909	18.007	-0.063	-0.063	0.000	0.000	0.000	0.000
20	Z	21	LEU	0	0.015	0.008	12.069	0.055	0.055	0.000	0.000	0.000	0.000
21	Z	22	VAL	0	-0.005	-0.013	16.263	0.069	0.069	0.000	0.000	0.000	0.000
22	Z	23	LYS	1	0.810	0.913	18.095	-0.004	-0.004	0.000	0.000	0.000	0.000
23	Z	24	LYS	1	0.883	0.933	17.188	0.072	0.072	0.000	0.000	0.000	0.000
24	Z	25	LEU	0	-0.099	-0.057	13.009	0.079	0.079	0.000	0.000	0.000	0.000
25	Z	26	GLU	-1	-0.864	-0.941	17.210	0.080	0.080	0.000	0.000	0.000	0.000
26	Z	27	ASP	-1	-0.843	-0.928	20.800	0.097	0.097	0.000	0.000	0.000	0.000
27	Z	28	LYS	1	0.756	0.903	14.897	-0.314	-0.314	0.000	0.000	0.000	0.000
28	Z	29	PHE	0	-0.047	-0.035	19.329	0.040	0.040	0.000	0.000	0.000	0.000
29	Z	30	GLY	0	0.027	0.040	22.828	-0.015	-0.015	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(Z:2:THR)