FMO DATABASE

FMODB ID: 9L3K2

Calculation Name: 1ZUB-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ZUB

Chain ID: A

ChEMBL ID:

UniProt ID: Q811U3

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	109
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-800799.498985
FMO2-HF: Nuclear repulsion	759821.380767
FMO2-HF: Total energy	-40978.118218
FMO2-MP2: Total energy	-41099.263124

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:597:HIS)

Summations of interaction energy for fragment #1(A:597:HIS)

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.
42.963	44.943	0.008	-0.849	-1.138	-0.003

Interaction energy analysis for fragmet #1(A:597:HIS)

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 : 0.921

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

Sort

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	599	VAL	0	0.023	0.023	3.505	-3.313	-1.607	0.007	-0.748	-0.965	-0.002
65	A	661	VAL	0	-0.028	-0.006	3.523	-3.299	-3.025	0.001	-0.101	-0.173	-0.001
4	A	600	THR	0	-0.030	-0.016	6.225	2.578	2.578	0.000	0.000	0.000	0.000
5	A	601	TRP	0	0.019	0.008	8.417	0.837	0.837	0.000	0.000	0.000	0.000
6	A	602	GLN	0	-0.011	0.010	11.972	-1.136	-1.136	0.000	0.000	0.000	0.000
7	A	603	PRO	0	0.028	0.012	14.738	0.213	0.213	0.000	0.000	0.000	0.000
8	A	604	SER	0	0.003	0.001	18.546	-0.332	-0.332	0.000	0.000	0.000	0.000
9	A	605	LYS	1	0.911	0.949	20.389	12.035	12.035	0.000	0.000	0.000	0.000
10	A	606	GLU	-1	-0.930	-0.977	22.855	-11.536	-11.536	0.000	0.000	0.000	0.000
11	A	607	GLY	0	-0.012	0.007	23.432	0.371	0.371	0.000	0.000	0.000	0.000
12	A	608	ASP	-1	-0.895	-0.936	24.017	-11.256	-11.256	0.000	0.000	0.000	0.000
13	A	609	ARG	1	0.913	0.946	20.970	12.183	12.183	0.000	0.000	0.000	0.000
14	A	610	LEU	0	-0.039	-0.012	15.549	-0.364	-0.364	0.000	0.000	0.000	0.000
15	A	611	ILE	0	0.018	0.017	15.403	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	612	GLY	0	0.018	0.009	12.134	-0.826	-0.826	0.000	0.000	0.000	0.000
17	A	613	ARG	1	0.954	0.972	7.252	32.558	32.558	0.000	0.000	0.000	0.000
18	A	614	VAL	0	-0.003	-0.001	7.921	-4.128	-4.128	0.000	0.000	0.000	0.000
19	A	615	ILE	0	0.003	0.013	4.922	1.835	1.835	0.000	0.000	0.000	0.000
20	A	616	LEU	0	-0.046	-0.021	6.546	-3.153	-3.153	0.000	0.000	0.000	0.000
21	A	617	ASN	0	0.017	-0.004	7.480	-1.788	-1.788	0.000	0.000	0.000	0.000
22	A	618	LYS	1	0.819	0.927	9.685	17.871	17.871	0.000	0.000	0.000	0.000
23	A	619	ARG	1	0.935	0.953	10.136	23.094	23.094	0.000	0.000	0.000	0.000
24	A	620	THR	0	-0.008	0.003	12.711	0.700	0.700	0.000	0.000	0.000	0.000
25	A	621	THR	0	0.021	0.006	11.913	1.356	1.356	0.000	0.000	0.000	0.000
26	A	622	MET	0	-0.030	0.076	11.626	-0.987	-0.987	0.000	0.000	0.000	0.000
27	A	623	PRO	0	0.065	0.015	10.841	1.235	1.235	0.000	0.000	0.000	0.000
28	A	624	LYS	1	0.827	0.933	13.665	17.748	17.748	0.000	0.000	0.000	0.000
29	A	625	GLU	-1	-0.786	-0.907	16.522	-13.862	-13.862	0.000	0.000	0.000	0.000
30	A	626	SER	0	0.019	0.022	16.723	-0.619	-0.619	0.000	0.000	0.000	0.000
31	A	627	GLY	0	-0.082	-0.057	16.795	-0.951	-0.951	0.000	0.000	0.000	0.000
32	A	628	ALA	0	-0.002	-0.009	17.359	0.806	0.806	0.000	0.000	0.000	0.000
33	A	629	LEU	0	-0.037	-0.012	16.885	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	630	LEU	0	0.106	0.042	12.027	-0.499	-0.499	0.000	0.000	0.000	0.000
35	A	631	GLY	0	-0.006	-0.031	12.132	-1.477	-1.477	0.000	0.000	0.000	0.000
36	A	632	LEU	0	-0.007	0.009	13.647	0.601	0.601	0.000	0.000	0.000	0.000
37	A	633	LYS	1	0.936	0.975	16.560	12.687	12.687	0.000	0.000	0.000	0.000
38	A	634	VAL	0	0.042	0.030	18.790	0.150	0.150	0.000	0.000	0.000	0.000
39	A	635	VAL	0	-0.047	-0.009	21.221	0.449	0.449	0.000	0.000	0.000	0.000
40	A	636	GLY	0	0.076	0.021	24.124	-0.431	-0.431	0.000	0.000	0.000	0.000
41	A	637	GLY	0	0.039	0.016	25.852	0.325	0.325	0.000	0.000	0.000	0.000
42	A	638	LYS	1	0.898	0.953	26.788	11.146	11.146	0.000	0.000	0.000	0.000
43	A	639	MET	0	0.012	0.023	28.901	-0.274	-0.274	0.000	0.000	0.000	0.000
44	A	640	THR	0	-0.030	-0.014	27.973	0.049	0.049	0.000	0.000	0.000	0.000
45	A	641	ASP	-1	-0.873	-0.945	31.309	-8.994	-8.994	0.000	0.000	0.000	0.000
46	A	642	LEU	0	-0.047	-0.023	29.784	0.192	0.192	0.000	0.000	0.000	0.000
47	A	643	GLY	0	0.018	0.015	33.000	0.103	0.103	0.000	0.000	0.000	0.000
48	A	644	ARG	1	0.922	0.955	25.889	11.223	11.223	0.000	0.000	0.000	0.000
49	A	645	LEU	0	0.008	0.020	29.103	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	646	GLY	0	0.105	0.058	25.002	-0.218	-0.218	0.000	0.000	0.000	0.000
51	A	647	ALA	0	-0.051	-0.027	21.298	0.317	0.317	0.000	0.000	0.000	0.000
52	A	648	PHE	0	0.042	0.030	21.810	-0.452	-0.452	0.000	0.000	0.000	0.000
53	A	649	ILE	0	-0.036	-0.008	16.377	0.159	0.159	0.000	0.000	0.000	0.000
54	A	650	THR	0	-0.026	-0.026	20.612	0.530	0.530	0.000	0.000	0.000	0.000
55	A	651	LYS	1	0.927	0.952	20.302	14.890	14.890	0.000	0.000	0.000	0.000
56	A	652	VAL	0	0.078	0.045	15.171	-0.341	-0.341	0.000	0.000	0.000	0.000
57	A	653	LYS	1	0.842	0.923	16.398	16.224	16.224	0.000	0.000	0.000	0.000
58	A	654	LYS	1	0.928	0.956	15.542	17.579	17.579	0.000	0.000	0.000	0.000
59	A	655	GLY	0	0.064	0.039	13.176	0.786	0.786	0.000	0.000	0.000	0.000
60	A	656	SER	0	-0.064	-0.088	12.751	-0.112	-0.112	0.000	0.000	0.000	0.000
61	A	657	LEU	0	0.021	0.018	7.346	-0.453	-0.453	0.000	0.000	0.000	0.000
62	A	658	ALA	0	0.010	0.000	8.641	-2.363	-2.363	0.000	0.000	0.000	0.000
63	A	659	ASP	-1	-0.839	-0.913	11.034	-20.518	-20.518	0.000	0.000	0.000	0.000
64	A	660	VAL	0	-0.006	-0.013	7.511	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	662	GLY	0	-0.003	-0.019	5.941	-0.401	-0.401	0.000	0.000	0.000	0.000
67	A	663	HIS	0	-0.080	-0.035	8.968	2.389	2.389	0.000	0.000	0.000	0.000
68	A	664	LEU	0	0.022	0.039	11.345	1.253	1.253	0.000	0.000	0.000	0.000
69	A	665	ARG	1	0.897	0.914	14.462	18.187	18.187	0.000	0.000	0.000	0.000
70	A	666	ALA	0	-0.032	-0.020	17.990	0.019	0.019	0.000	0.000	0.000	0.000
71	A	667	GLY	0	0.001	-0.001	21.124	0.280	0.280	0.000	0.000	0.000	0.000
72	A	668	ASP	-1	-0.817	-0.903	17.500	-16.981	-16.981	0.000	0.000	0.000	0.000
73	A	669	GLU	-1	-0.881	-0.957	20.174	-12.742	-12.742	0.000	0.000	0.000	0.000
74	A	670	VAL	0	-0.065	-0.045	16.307	-0.794	-0.794	0.000	0.000	0.000	0.000
75	A	671	LEU	0	-0.023	0.004	18.130	0.771	0.771	0.000	0.000	0.000	0.000
76	A	672	GLU	-1	-0.830	-0.939	16.006	-16.475	-16.475	0.000	0.000	0.000	0.000
77	A	673	TRP	0	-0.002	-0.038	15.711	-1.171	-1.171	0.000	0.000	0.000	0.000
78	A	674	ASN	0	-0.055	-0.028	14.414	-0.267	-0.267	0.000	0.000	0.000	0.000
79	A	675	GLY	0	0.063	0.051	14.592	0.633	0.633	0.000	0.000	0.000	0.000
80	A	676	LYS	1	0.905	0.973	15.815	13.660	13.660	0.000	0.000	0.000	0.000
81	A	677	PRO	0	0.013	0.005	19.193	-0.407	-0.407	0.000	0.000	0.000	0.000
82	A	678	LEU	0	-0.021	-0.021	19.765	0.429	0.429	0.000	0.000	0.000	0.000
83	A	679	PRO	0	-0.048	-0.025	22.410	0.536	0.536	0.000	0.000	0.000	0.000
84	A	680	GLY	0	0.002	0.008	25.511	0.210	0.210	0.000	0.000	0.000	0.000
85	A	681	ALA	0	-0.014	0.007	25.654	0.363	0.363	0.000	0.000	0.000	0.000
86	A	682	THR	0	0.053	0.016	27.778	-0.191	-0.191	0.000	0.000	0.000	0.000
87	A	683	ASN	0	-0.002	-0.010	27.925	-0.309	-0.309	0.000	0.000	0.000	0.000
88	A	684	GLU	-1	-0.891	-0.951	27.990	-9.671	-9.671	0.000	0.000	0.000	0.000
89	A	685	GLU	-1	-0.872	-0.923	27.159	-11.086	-11.086	0.000	0.000	0.000	0.000
90	A	686	VAL	0	-0.008	-0.012	22.484	-0.446	-0.446	0.000	0.000	0.000	0.000
91	A	687	TYR	0	-0.065	-0.034	23.572	-0.619	-0.619	0.000	0.000	0.000	0.000
92	A	688	ASN	0	0.021	0.004	24.715	-0.330	-0.330	0.000	0.000	0.000	0.000
93	A	689	ILE	0	0.035	0.026	20.149	-0.355	-0.355	0.000	0.000	0.000	0.000
94	A	690	ILE	0	-0.025	-0.004	19.280	-0.631	-0.631	0.000	0.000	0.000	0.000
95	A	691	LEU	0	-0.072	-0.062	20.387	-0.605	-0.605	0.000	0.000	0.000	0.000
96	A	692	GLU	-1	-0.862	-0.916	22.346	-12.752	-12.752	0.000	0.000	0.000	0.000
97	A	693	SER	0	-0.019	-0.033	16.874	-0.658	-0.658	0.000	0.000	0.000	0.000
98	A	694	LYS	1	0.826	0.908	17.176	13.034	13.034	0.000	0.000	0.000	0.000
99	A	695	SER	0	0.031	0.028	18.993	0.045	0.045	0.000	0.000	0.000	0.000
100	A	696	GLU	-1	-0.851	-0.898	15.327	-17.783	-17.783	0.000	0.000	0.000	0.000
101	A	697	PRO	0	-0.031	-0.020	13.299	-0.642	-0.642	0.000	0.000	0.000	0.000
102	A	698	GLN	0	-0.077	-0.056	7.445	-0.741	-0.741	0.000	0.000	0.000	0.000
103	A	699	VAL	0	0.046	0.026	10.606	1.818	1.818	0.000	0.000	0.000	0.000
104	A	700	GLU	-1	-0.892	-0.943	10.022	-26.208	-26.208	0.000	0.000	0.000	0.000
105	A	701	ILE	0	-0.064	-0.045	10.915	2.202	2.202	0.000	0.000	0.000	0.000
106	A	702	ILE	0	-0.002	0.023	11.761	-2.185	-2.185	0.000	0.000	0.000	0.000
107	A	703	VAL	0	-0.026	-0.018	13.704	1.194	1.194	0.000	0.000	0.000	0.000
108	A	704	SER	0	0.027	0.004	16.287	-0.230	-0.230	0.000	0.000	0.000	0.000
109	A	705	ARG	0	0.032	0.030	17.811	1.616	1.616	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:597:HIS)