FMO DATABASE

FMODB ID: 64MRZ

Calculation Name: 5CZ2-H-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CZ2

Chain ID: H

ChEMBL ID:

UniProt ID: P03365

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	40
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-180095.552734
FMO2-HF: Nuclear repulsion	163754.40989
FMO2-HF: Total energy	-16341.142844
FMO2-MP2: Total energy	-16388.110806

3D Structure Molmil

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(A:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
16.247	23.879	7.614	-5.059	-10.188	-0.025

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.920

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	A	4	SER	0	0.072	0.031	3.537	-2.843	-0.777	0.000	-0.906	-1.160	-0.003
4	A	5	ALA	0	-0.052	-0.029	2.911	8.642	9.827	0.190	-0.429	-0.945	-0.002
5	A	6	GLN	0	-0.019	-0.011	3.258	3.360	4.675	0.070	-0.529	-0.856	-0.004
22	A	23	PHE	0	0.006	-0.011	2.962	-0.948	-0.541	0.025	-0.127	-0.306	-0.001
23	A	24	HIS	0	-0.008	0.014	3.612	-13.506	-12.944	0.004	-0.239	-0.326	-0.002
24	A	25	ILE	0	-0.024	0.006	2.105	-9.179	-8.222	4.517	-1.926	-3.549	-0.008
25	A	26	THR	0	0.018	-0.005	4.786	7.675	7.728	-0.001	-0.005	-0.048	0.000
28	A	29	GLN	0	0.118	0.058	2.558	-2.914	-1.505	0.744	-0.544	-1.609	-0.003
29	A	30	ALA	0	0.016	0.017	4.160	-1.591	-1.404	0.000	-0.037	-0.150	0.000
32	A	33	ILE	0	0.000	-0.014	2.257	0.476	-0.033	2.065	-0.317	-1.239	-0.002
6	A	7	GLU	-1	-0.852	-0.919	5.960	-29.705	-29.705	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.009	0.005	7.759	4.689	4.689	0.000	0.000	0.000	0.000
8	A	9	HIS	1	0.767	0.853	7.884	28.736	28.736	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.014	0.002	9.591	2.469	2.469	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.023	0.006	11.829	1.975	1.975	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.017	-0.022	12.041	2.307	2.307	0.000	0.000	0.000	0.000
12	A	13	HIS	1	0.834	0.901	12.371	21.189	21.189	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.055	0.037	10.299	1.456	1.456	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.050	0.010	11.039	-2.449	-2.449	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.076	0.022	8.657	-1.534	-1.534	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.056	-0.029	9.019	-2.007	-2.007	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.058	0.025	10.910	-1.188	-1.188	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.002	0.003	5.646	-1.812	-1.812	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.925	0.967	6.414	19.495	19.495	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.026	-0.029	7.871	-1.312	-1.312	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.032	0.006	7.993	2.576	2.576	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.954	0.959	6.070	17.706	17.706	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.923	-0.957	8.249	-22.504	-22.504	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.929	0.951	6.060	19.885	19.885	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.871	-0.917	5.299	-22.811	-22.811	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.049	-0.028	6.186	1.633	1.633	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.877	0.922	9.777	22.300	22.300	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.009	0.013	6.983	0.793	0.793	0.000	0.000	0.000	0.000
36	A	37	CYS	-1	-0.838	-0.786	10.151	-20.802	-20.802	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.001	-0.004	11.833	1.072	1.072	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.041	-0.047	14.847	0.567	0.567	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.066	-0.077	13.283	0.071	0.071	0.000	0.000	0.000	0.000
40	A	41	PRO	-1	-0.912	-0.934	14.851	-15.720	-15.720	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)