FMO DATABASE

FMODB ID: 4G4YN

Calculation Name: 1ZHC-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ZHC

Chain ID: A

ChEMBL ID:

UniProt ID: O25839

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	76
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-494699.999445
FMO2-HF: Nuclear repulsion	462487.441293
FMO2-HF: Total energy	-32212.558152
FMO2-MP2: Total energy	-32305.893559

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:MET)

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

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.
-35.52	-32.094	2.29	-2.691	-3.023	-0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.916

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	HIS	0	0.099	0.053	3.361	-12.201	-10.245	0.005	-1.045	-0.916	-0.003
5	A	5	PHE	0	-0.025	-0.044	2.213	-5.806	-4.706	2.287	-1.609	-1.777	-0.018
6	A	6	ARG	1	0.849	0.914	3.923	33.335	33.659	-0.001	-0.036	-0.287	0.000
7	A	7	ASP	-1	-0.830	-0.908	5.287	-29.783	-29.737	-0.001	-0.001	-0.043	0.000
4	A	4	GLU	-1	-0.854	-0.914	6.078	-33.076	-33.076	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.843	-0.929	7.929	-22.093	-22.093	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.039	-0.020	5.849	2.411	2.411	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.023	-0.012	8.709	3.284	3.284	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.008	-0.008	10.554	2.150	2.150	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.010	0.009	12.231	1.936	1.936	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.825	0.917	11.864	20.651	20.651	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.017	0.014	13.084	0.815	0.815	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.023	-0.004	14.780	1.443	1.443	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.019	0.021	17.162	0.698	0.698	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.095	0.029	19.060	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.017	0.003	19.370	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.085	-0.040	17.255	-0.399	-0.399	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.829	-0.902	18.935	-13.003	-13.003	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.886	0.932	22.162	11.903	11.903	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.023	0.005	16.499	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.005	-0.006	12.210	-0.956	-0.956	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.889	-0.924	17.572	-12.513	-12.513	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.893	0.953	20.685	12.620	12.620	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.027	0.010	11.861	-1.101	-1.101	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.082	-0.036	16.705	-1.317	-1.317	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.000	-0.012	17.797	0.233	0.233	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.013	0.004	17.602	0.237	0.237	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.842	-0.935	14.009	-21.098	-21.098	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.822	-0.912	16.886	-15.442	-15.442	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.863	-0.934	20.300	-12.418	-12.418	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.098	-0.044	15.497	0.171	0.171	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.812	0.904	16.734	17.652	17.652	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.011	-0.002	19.853	0.573	0.573	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.011	0.019	22.680	0.565	0.565	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.855	-0.941	17.550	-17.086	-17.086	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.075	-0.029	21.918	-0.254	-0.254	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.082	-0.052	23.572	0.334	0.334	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.025	-0.014	22.718	0.108	0.108	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.008	0.011	26.200	0.314	0.314	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.027	0.001	27.889	0.363	0.363	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.854	-0.922	24.765	-13.012	-13.012	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.018	0.006	24.723	-0.532	-0.532	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.895	-0.944	25.409	-11.212	-11.212	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.007	0.011	20.934	-0.533	-0.533	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.047	-0.045	20.524	-0.767	-0.767	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.040	-0.023	20.541	-0.960	-0.960	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.029	0.018	21.127	-0.387	-0.387	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.891	0.919	16.085	16.468	16.468	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.900	0.958	16.351	12.376	12.376	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.021	0.005	17.553	-0.926	-0.926	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.963	0.999	11.052	23.057	23.057	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.017	-0.015	11.280	-1.388	-1.388	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.916	0.966	13.873	15.690	15.690	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.042	0.016	16.310	0.116	0.116	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.883	0.959	7.601	32.309	32.309	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.879	-0.952	11.983	-22.218	-22.218	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.924	-0.943	13.907	-16.879	-16.879	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.020	-0.017	10.577	-0.562	-0.562	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.035	-0.031	6.503	-1.337	-1.337	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.016	10.972	-0.272	-0.272	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.018	0.026	14.030	0.324	0.324	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.018	-0.005	9.197	0.464	0.464	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.038	-0.004	10.594	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.859	-0.938	13.619	-15.694	-15.694	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.037	-0.035	14.175	1.333	1.333	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.874	0.940	9.953	26.616	26.616	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.874	-0.947	14.929	-18.092	-18.092	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.928	0.975	17.944	16.008	16.008	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.082	-0.047	14.434	0.597	0.597	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.886	0.914	13.733	21.447	21.447	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.015	0.037	19.600	0.459	0.459	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.895	-0.920	22.437	-12.244	-12.244	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.721	0.833	20.856	14.171	14.171	0.000	0.000	0.000	0.000
76	A	76	ALA	-1	-0.916	-0.928	21.451	-13.032	-13.032	0.000	0.000	0.000	0.000

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