FMO DATABASE

FMODB ID: N6K6Q

Calculation Name: 1B0N-A-Xray549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B0N

Chain ID: A

ChEMBL ID:

UniProt ID: P23308

Base Structure: X-ray

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	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-816710.669217
FMO2-HF: Nuclear repulsion	772854.961387
FMO2-HF: Total energy	-43855.707831
FMO2-MP2: Total energy	-43984.995436

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.
-134.616	-132.195	31.919	-17.181	-17.16	-0.184

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 : 0.722 / q_NPA : 0.844

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	3	GLY	0	0.021	0.022	3.354	9.135	12.139	-0.024	-1.513	-1.466	-0.005
4	A	4	GLN	0	-0.041	-0.059	3.719	6.613	7.095	0.000	-0.263	-0.219	0.000
35	A	35	GLU	-1	-0.750	-0.856	5.133	-26.815	-26.775	-0.001	0.000	-0.038	0.000
37	A	37	ASN	0	0.010	0.001	2.481	-9.466	-7.698	4.734	-2.277	-4.226	-0.015
38	A	38	LEU	0	-0.012	0.000	2.628	-1.620	-0.846	1.134	-0.287	-1.621	-0.013
39	A	39	GLN	0	-0.030	-0.009	4.360	0.728	0.907	-0.001	-0.022	-0.156	0.000
40	A	40	THR	0	0.042	0.003	2.162	-4.610	-3.867	2.315	-1.148	-1.910	-0.001
41	A	41	ASN	0	-0.034	-0.002	3.232	-3.890	-4.319	-0.007	0.738	-0.303	-0.001
64	A	64	GLU	-1	-0.763	-0.876	1.804	-149.120	-153.260	23.769	-12.409	-7.221	-0.149
5	A	5	ARG	1	0.856	0.937	6.352	41.655	41.655	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.013	0.002	7.632	4.222	4.222	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.935	0.965	9.547	26.278	26.278	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.015	0.007	11.188	3.136	3.136	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.058	0.004	11.011	2.341	2.341	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.750	0.823	13.615	21.214	21.214	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.873	0.944	14.459	19.653	19.653	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.891	-0.945	16.766	-16.737	-16.737	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.847	0.934	18.910	17.111	17.111	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.021	0.023	20.517	0.646	0.646	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.013	0.020	18.686	0.484	0.484	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.037	0.015	18.561	-0.948	-0.948	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.014	-0.019	12.362	0.033	0.033	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.028	-0.045	16.445	-0.375	-0.375	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.820	-0.887	19.250	-12.741	-12.741	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.027	0.025	13.591	0.112	0.112	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.055	-0.041	16.442	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.869	-0.931	17.639	-12.393	-12.393	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.850	0.926	20.867	12.935	12.935	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.003	0.010	17.242	0.109	0.109	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.038	0.028	19.248	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.076	-0.040	14.766	-0.314	-0.314	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.053	0.027	15.732	0.385	0.385	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.975	0.978	14.703	13.702	13.702	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.001	-0.004	14.032	-0.971	-0.971	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.061	0.043	10.281	-1.096	-1.096	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.092	0.055	9.841	-1.968	-1.968	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.028	-0.004	9.650	-1.844	-1.844	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.057	-0.036	7.871	-0.836	-0.836	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.042	0.024	5.412	-2.419	-2.419	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.816	0.889	6.970	20.073	20.073	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.013	0.006	5.514	3.650	3.650	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.012	0.015	8.451	-0.170	-0.170	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.068	0.023	12.018	-0.872	-0.872	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.088	0.033	13.578	-0.673	-0.673	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.030	-0.017	9.701	0.785	0.785	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.023	0.005	8.395	0.034	0.034	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.908	-0.961	12.516	-16.544	-16.544	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.861	0.944	16.088	15.975	15.975	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.007	-0.011	12.058	0.560	0.560	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.073	-0.059	14.419	0.544	0.544	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.000	-0.013	15.670	0.552	0.552	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.025	-0.002	18.036	0.653	0.653	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.023	-0.015	13.979	0.351	0.351	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.854	-0.909	17.919	-14.862	-14.862	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.003	0.022	13.675	-0.103	-0.103	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.010	0.038	15.569	-0.477	-0.477	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.094	0.034	11.739	-1.436	-1.436	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.038	-0.017	11.019	-1.772	-1.772	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.017	-0.009	10.718	-1.788	-1.788	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.034	-0.016	9.070	-2.235	-2.235	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.019	-0.021	6.419	-5.031	-5.031	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.843	-0.891	6.741	-31.869	-31.869	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.856	0.929	5.445	25.704	25.704	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.055	-0.028	8.695	1.332	1.332	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.783	-0.871	5.141	-39.426	-39.426	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.093	-0.060	7.707	-0.739	-0.739	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.878	-0.930	9.600	-25.511	-25.511	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.080	-0.015	10.803	2.679	2.679	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.806	-0.926	13.197	-19.783	-19.783	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.043	-0.014	15.531	0.873	0.873	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.089	-0.044	11.971	1.037	1.037	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.044	-0.020	16.652	0.987	0.987	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.792	-0.913	20.253	-12.834	-12.834	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.013	0.002	23.302	0.097	0.097	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.958	-0.967	26.554	-10.457	-10.457	0.000	0.000	0.000	0.000
78	A	78	TRP	0	0.005	-0.013	23.327	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.872	-0.933	23.363	-13.275	-13.275	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.778	0.879	25.159	10.063	10.063	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.040	0.026	26.205	0.161	0.161	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.008	0.003	22.104	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.881	0.929	25.283	12.101	12.101	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.796	-0.871	28.313	-9.866	-9.866	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.013	-0.007	26.257	0.235	0.235	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.072	-0.031	25.763	0.045	0.045	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.045	-0.030	28.225	0.293	0.293	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.050	-0.025	30.318	0.339	0.339	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.011	0.012	32.040	0.282	0.282	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.052	-0.016	28.671	0.019	0.019	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.007	-0.016	28.081	-0.514	-0.514	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.862	0.892	21.206	14.509	14.509	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.822	0.901	23.495	10.877	10.877	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.124	0.077	25.387	-0.316	-0.316	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.052	0.027	22.647	0.026	0.026	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.935	0.969	19.278	15.377	15.377	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.787	-0.875	23.100	-11.383	-11.383	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.005	0.006	26.195	0.276	0.276	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.015	-0.015	20.263	0.070	0.070	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.899	-0.947	21.958	-14.415	-14.415	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.002	0.005	24.421	0.345	0.345	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.031	-0.026	25.908	0.307	0.307	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.929	0.964	18.690	16.190	16.190	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.016	0.020	25.064	0.222	0.222	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.929	0.960	27.793	9.673	9.673	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.888	0.953	26.277	11.633	11.633	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.075	-0.038	26.719	-0.129	-0.129	0.000	0.000	0.000	0.000
108	A	108	GLN	-1	-0.957	-0.965	28.773	-9.254	-9.254	0.000	0.000	0.000	0.000

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