FMO DATABASE

FMODB ID: 43MGN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-95586.558401
FMO2-HF: Nuclear repulsion	84373.639301
FMO2-HF: Total energy	-11212.9191
FMO2-MP2: Total energy	-11246.459245

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.
-39.133	-39.391	22.064	-10.789	-11.018	-0.098

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 : -0.045 / q_NPA : -0.053

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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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	-0.856	-0.932	2.240	-5.889	-3.001	2.307	-1.981	-3.215	-0.017
4	Z	5	GLU	-1	-0.843	-0.902	1.652	-35.267	-39.003	19.749	-8.690	-7.323	-0.081
5	Z	6	ILE	0	-0.039	-0.014	3.524	2.023	2.613	0.008	-0.118	-0.480	0.000
6	Z	7	ILE	0	-0.028	-0.016	5.740	0.876	0.876	0.000	0.000	0.000	0.000
7	Z	8	GLU	-1	-0.844	-0.904	6.729	-2.449	-2.449	0.000	0.000	0.000	0.000
8	Z	9	ALA	0	-0.033	-0.025	7.688	0.492	0.492	0.000	0.000	0.000	0.000
9	Z	10	ILE	0	-0.034	-0.023	9.581	0.399	0.399	0.000	0.000	0.000	0.000
10	Z	11	GLU	-1	-0.948	-0.977	11.462	-1.312	-1.312	0.000	0.000	0.000	0.000
11	Z	12	LYS	1	0.745	0.860	10.539	2.003	2.003	0.000	0.000	0.000	0.000
12	Z	13	LEU	0	-0.041	0.013	13.123	0.090	0.090	0.000	0.000	0.000	0.000
13	Z	14	THR	0	-0.036	-0.059	15.970	0.055	0.055	0.000	0.000	0.000	0.000
14	Z	15	VAL	0	0.019	-0.012	19.036	0.012	0.012	0.000	0.000	0.000	0.000
15	Z	16	SER	0	-0.016	-0.009	21.216	0.033	0.033	0.000	0.000	0.000	0.000
16	Z	17	GLU	-1	-0.795	-0.860	17.059	-0.459	-0.459	0.000	0.000	0.000	0.000
17	Z	18	LEU	0	0.021	0.024	15.281	0.035	0.035	0.000	0.000	0.000	0.000
18	Z	19	ALA	0	0.002	-0.003	17.561	0.057	0.057	0.000	0.000	0.000	0.000
19	Z	20	GLU	-1	-0.845	-0.904	18.439	-0.085	-0.085	0.000	0.000	0.000	0.000
20	Z	21	LEU	0	0.025	0.011	12.210	0.060	0.060	0.000	0.000	0.000	0.000
21	Z	22	VAL	0	-0.008	-0.016	16.525	0.081	0.081	0.000	0.000	0.000	0.000
22	Z	23	LYS	1	0.776	0.880	18.252	-0.016	-0.016	0.000	0.000	0.000	0.000
23	Z	24	LYS	1	0.867	0.917	17.192	0.119	0.119	0.000	0.000	0.000	0.000
24	Z	25	LEU	0	-0.078	-0.031	13.004	0.096	0.096	0.000	0.000	0.000	0.000
25	Z	26	GLU	-1	-0.835	-0.919	17.131	0.126	0.126	0.000	0.000	0.000	0.000
26	Z	27	ASP	-1	-0.859	-0.927	20.769	0.125	0.125	0.000	0.000	0.000	0.000
27	Z	28	LYS	1	0.784	0.896	15.157	-0.365	-0.365	0.000	0.000	0.000	0.000
28	Z	29	PHE	0	-0.059	-0.027	19.097	0.042	0.042	0.000	0.000	0.000	0.000
29	Z	30	GLY	0	0.015	0.025	22.640	-0.015	-0.015	0.000	0.000	0.000	0.000

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