FMO DATABASE

FMODB ID: Q195Y

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	OptH
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	-95361.474143
FMO2-HF: Nuclear repulsion	84149.09367
FMO2-HF: Total energy	-11212.380473
FMO2-MP2: Total energy	-11245.922992

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.
-29.487	-45.291	50.016	-20.66	-13.551	-0.112

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 : -0.074 / q_NPA : -0.078

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	Z	4	ASP	-1	-0.842	-0.939	1.985	-3.427	-1.884	3.466	-1.816	-3.193	-0.008
4	Z	5	GLU	-1	-0.851	-0.890	1.506	-25.669	-43.146	46.531	-19.262	-9.791	-0.104
5	Z	6	ILE	0	-0.034	-0.006	3.230	0.924	1.054	0.019	0.418	-0.567	0.000
6	Z	7	ILE	0	-0.015	-0.011	5.622	-0.026	-0.026	0.000	0.000	0.000	0.000
7	Z	8	GLU	-1	-0.897	-0.936	6.476	-1.604	-1.604	0.000	0.000	0.000	0.000
8	Z	9	ALA	0	-0.065	-0.041	7.327	0.137	0.137	0.000	0.000	0.000	0.000
9	Z	10	ILE	0	-0.047	-0.038	9.208	0.059	0.059	0.000	0.000	0.000	0.000
10	Z	11	GLU	-1	-0.963	-0.982	10.496	-0.569	-0.569	0.000	0.000	0.000	0.000
11	Z	12	LYS	1	0.869	0.936	10.295	0.697	0.697	0.000	0.000	0.000	0.000
12	Z	13	LEU	0	-0.042	0.015	13.265	0.034	0.034	0.000	0.000	0.000	0.000
13	Z	14	THR	0	-0.008	-0.009	15.705	-0.009	-0.009	0.000	0.000	0.000	0.000
14	Z	15	VAL	0	0.035	-0.005	18.883	0.017	0.017	0.000	0.000	0.000	0.000
15	Z	16	SER	0	-0.027	-0.025	21.213	0.015	0.015	0.000	0.000	0.000	0.000
16	Z	17	GLU	-1	-0.821	-0.906	17.584	-0.024	-0.024	0.000	0.000	0.000	0.000
17	Z	18	LEU	0	0.020	0.030	15.876	0.035	0.035	0.000	0.000	0.000	0.000
18	Z	19	ALA	0	0.000	-0.006	18.156	0.025	0.025	0.000	0.000	0.000	0.000
19	Z	20	GLU	-1	-0.971	-0.981	19.239	0.116	0.116	0.000	0.000	0.000	0.000
20	Z	21	LEU	0	-0.011	-0.005	13.061	0.023	0.023	0.000	0.000	0.000	0.000
21	Z	22	VAL	0	0.001	-0.012	16.975	0.032	0.032	0.000	0.000	0.000	0.000
22	Z	23	LYS	1	0.980	0.996	18.651	-0.071	-0.071	0.000	0.000	0.000	0.000
23	Z	24	LYS	1	0.957	0.981	17.429	-0.166	-0.166	0.000	0.000	0.000	0.000
24	Z	25	LEU	0	-0.087	-0.046	13.184	0.025	0.025	0.000	0.000	0.000	0.000
25	Z	26	GLU	-1	-0.945	-0.980	17.298	0.113	0.113	0.000	0.000	0.000	0.000
26	Z	27	ASP	-1	-0.884	-0.940	20.854	0.129	0.129	0.000	0.000	0.000	0.000
27	Z	28	LYS	1	0.757	0.899	14.710	-0.306	-0.306	0.000	0.000	0.000	0.000
28	Z	29	PHE	0	-0.053	-0.045	19.202	0.008	0.008	0.000	0.000	0.000	0.000
29	Z	30	GLY	0	0.035	0.044	22.406	-0.005	-0.005	0.000	0.000	0.000	0.000

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