FMO DATABASE

FMODB ID: YR3Y2

Calculation Name: 4ZQY-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZQY

Chain ID: A

ChEMBL ID:

UniProt ID: C0HJT5

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	61
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-373796.957819
FMO2-HF: Nuclear repulsion	346096.6847
FMO2-HF: Total energy	-27700.273119
FMO2-MP2: Total energy	-27775.115318

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:1:ARG)

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

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.
-207.813	-197.379	41.402	-20.481	-31.354	-0.23

Interaction energy analysis for fragmet #1(A:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.643 / q_NPA : 1.823

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	3	CYS	0	0.000	-0.002	2.705	-19.682	-15.143	2.854	-2.404	-4.989	-0.021
4	A	4	LEU	0	-0.027	0.000	4.715	4.410	4.437	-0.001	-0.013	-0.014	0.000
16	A	16	ILE	0	0.001	-0.021	3.747	-11.945	-11.671	0.000	-0.073	-0.201	0.000
17	A	17	CYS	0	-0.105	-0.040	2.469	-1.343	0.490	2.356	-1.185	-3.004	-0.006
18	A	18	PRO	0	0.070	0.028	4.353	-2.808	-2.673	-0.001	-0.036	-0.098	0.000
22	A	22	ASN	0	-0.004	-0.016	2.397	-37.782	-33.406	2.411	-2.655	-4.133	-0.021
23	A	23	TYR	0	-0.027	-0.007	1.769	-31.241	-36.276	14.181	-4.468	-4.678	-0.065
24	A	25	PHE	0	-0.013	-0.015	5.046	4.984	5.028	-0.001	-0.005	-0.037	0.000
56	A	59	ALA	0	0.056	0.027	2.849	-7.370	-6.393	0.213	-0.281	-0.909	0.001
57	A	60	ARG	1	0.931	0.949	2.619	54.216	56.185	3.064	-1.451	-3.581	-0.013
58	A	61	ASP	-1	-0.754	-0.885	1.818	-181.277	-179.676	16.294	-8.530	-9.365	-0.104
59	A	62	LYS	1	0.803	0.880	3.105	68.977	68.671	0.032	0.620	-0.345	-0.001
5	A	5	SER	0	0.021	-0.027	8.488	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.952	-0.988	10.680	-31.464	-31.464	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.000	-0.013	12.553	-2.195	-2.195	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.001	0.011	14.595	1.895	1.895	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.004	-0.025	17.792	-0.691	-0.691	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.003	0.014	14.144	-0.508	-0.508	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.017	0.000	17.432	0.469	0.469	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.783	-0.887	11.704	-48.207	-48.207	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.006	0.014	12.408	1.231	1.231	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.034	-0.022	7.891	-3.308	-3.308	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.809	-0.881	6.215	-55.579	-55.579	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.853	-0.918	5.435	-61.635	-61.635	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.011	-0.002	7.085	3.751	3.751	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.097	-0.053	5.069	2.620	2.620	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.869	0.939	8.776	37.514	37.514	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.828	0.900	11.948	34.821	34.821	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.038	0.023	15.415	0.609	0.609	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.022	0.019	18.745	0.255	0.255	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.884	0.936	22.391	24.230	24.230	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.023	0.017	23.939	0.322	0.322	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.040	-0.014	25.250	0.779	0.779	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.044	0.016	25.158	-0.612	-0.612	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.933	0.961	27.040	17.868	17.868	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.010	0.005	25.602	0.163	0.163	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.002	0.009	22.050	0.149	0.149	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.032	0.027	18.286	-0.747	-0.747	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.012	-0.028	15.193	-0.308	-0.308	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.012	0.003	13.715	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.820	0.903	9.911	39.613	39.613	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.094	0.058	8.077	2.707	2.707	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.001	-0.006	5.246	8.448	8.448	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.041	0.022	5.711	-8.741	-8.741	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.037	-0.024	8.181	0.749	0.749	0.000	0.000	0.000	0.000
44	A	46	CYS	0	-0.043	-0.040	8.536	-5.008	-5.008	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.029	0.016	9.775	3.503	3.503	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.914	0.957	12.991	37.143	37.143	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.011	0.017	16.691	-0.360	-0.360	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.754	-0.865	18.596	-29.585	-29.585	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.007	-0.003	21.679	0.072	0.072	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.005	-0.010	24.865	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.044	-0.008	18.672	0.006	0.006	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.026	0.020	17.675	0.922	0.922	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.024	-0.034	13.583	-0.514	-0.514	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.859	-0.912	11.619	-37.393	-37.393	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.077	-0.023	4.836	8.670	8.670	0.000	0.000	0.000	0.000
60	A	64	ASN	0	0.000	-0.001	6.842	1.072	1.072	0.000	0.000	0.000	0.000
61	A	65	ARG	0	0.169	0.124	8.530	10.397	10.397	0.000	0.000	0.000	0.000

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