FMO DATABASE

FMODB ID: QLN6Y

Calculation Name: 2CSH-A-Other547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

PDB ID: 2CSH

Chain ID: A

ChEMBL ID:

UniProt ID: O43298

Base Structure: SolutionNMR

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	110
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-650067.982598
FMO2-HF: Nuclear repulsion	604551.610619
FMO2-HF: Total energy	-45516.371979
FMO2-MP2: Total energy	-45640.185627

3D Structure

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:GLY)

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

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.
63.011	64.362	-0.009	-0.489	-0.854	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.913

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	SER	0	0.050	0.031	3.828	8.170	9.369	-0.008	-0.476	-0.716	-0.002
4	A	4	GLY	0	0.008	0.009	4.626	-5.898	-5.746	-0.001	-0.013	-0.138	0.000
5	A	5	SER	0	-0.022	-0.015	6.943	3.215	3.215	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.034	-0.019	10.695	0.087	0.087	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.071	0.043	13.385	0.351	0.351	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.965	-0.964	16.925	-14.702	-14.702	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.940	0.960	16.680	16.971	16.971	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.003	-0.002	21.628	0.203	0.203	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.012	-0.007	25.265	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.043	0.027	28.709	0.165	0.165	0.000	0.000	0.000	0.000
13	A	13	CYS	-1	-0.871	-0.780	31.615	-8.276	-8.276	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.044	0.015	35.227	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.099	-0.092	37.761	0.055	0.055	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.068	0.036	35.330	0.068	0.068	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.885	0.935	33.906	8.031	8.031	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.035	0.019	28.557	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.014	-0.007	29.726	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.082	0.030	24.066	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.034	0.018	24.622	-0.313	-0.313	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.910	0.963	25.483	12.179	12.179	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.062	0.009	30.461	0.216	0.216	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.035	-0.012	31.067	0.086	0.086	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.938	0.980	32.031	9.469	9.469	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.873	-0.933	33.881	-8.210	-8.210	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.926	0.975	35.447	8.820	8.820	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.060	-0.090	36.965	0.272	0.272	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.065	0.009	36.970	0.068	0.068	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.009	-0.015	39.561	0.230	0.230	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.093	-0.035	41.709	0.270	0.270	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.041	-0.020	39.325	0.295	0.295	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.003	0.019	44.247	0.175	0.175	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.031	0.014	46.936	0.056	0.056	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.019	-0.005	47.085	0.127	0.127	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.840	0.902	51.172	6.087	6.087	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.008	0.017	53.554	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.034	0.018	56.011	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.004	-0.026	52.705	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	40	CYS	-1	-0.872	-0.799	51.933	-6.063	-6.063	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.016	0.005	50.633	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.028	-0.036	50.435	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.002	-0.037	47.931	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.029	0.038	46.969	-0.153	-0.153	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.942	0.980	48.036	6.174	6.174	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.973	0.981	49.470	6.347	6.347	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.038	-0.006	52.625	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	LYS	1	1.005	0.991	56.141	5.466	5.466	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.027	0.020	58.450	0.051	0.051	0.000	0.000	0.000	0.000
50	A	50	LYS	1	1.039	1.018	60.614	4.759	4.759	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.065	0.022	62.134	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.006	-0.008	59.462	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.016	0.017	55.889	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.004	-0.003	58.891	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.003	-0.003	61.532	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.024	-0.066	52.724	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.028	-0.012	54.924	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.938	0.977	58.257	5.080	5.080	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.019	0.006	53.639	0.048	0.048	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.019	-0.033	52.110	-0.132	-0.132	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.067	-0.023	56.257	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.065	0.021	59.549	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.016	0.008	59.324	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.842	0.933	55.162	5.669	5.669	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.002	0.010	58.579	0.038	0.038	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.002	0.008	55.737	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.852	-0.925	55.596	-5.576	-5.576	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.119	-0.045	50.271	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.056	0.014	53.703	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.035	0.026	49.263	0.053	0.053	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.015	-0.003	48.609	0.033	0.033	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.050	0.039	51.590	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.955	0.977	46.811	6.707	6.707	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.930	0.963	52.539	5.488	5.488	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.041	-0.034	48.615	-0.100	-0.100	0.000	0.000	0.000	0.000
76	A	76	MET	0	0.026	0.000	53.980	0.088	0.088	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.037	0.021	51.278	0.068	0.068	0.000	0.000	0.000	0.000
78	A	78	ARG	1	1.012	1.005	52.926	5.788	5.788	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.852	-0.934	49.800	-6.274	-6.274	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.055	-0.034	47.792	-0.187	-0.187	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.000	0.011	48.493	-0.112	-0.112	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.087	0.036	50.351	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.963	1.005	42.125	7.287	7.287	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.004	-0.002	45.860	-0.199	-0.199	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.043	0.010	46.804	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.002	0.008	45.810	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.075	-0.045	42.582	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.031	-0.027	44.439	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.039	-0.007	46.500	0.055	0.055	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.960	0.981	41.987	7.501	7.501	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.001	0.007	42.390	-0.144	-0.144	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.010	-0.006	44.162	0.034	0.034	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.944	-0.983	47.065	-6.575	-6.575	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.014	-0.001	43.435	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.014	-0.006	45.475	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.875	0.944	47.321	6.131	6.131	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.017	0.003	48.893	0.120	0.120	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.915	-0.944	50.395	-5.707	-5.707	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.017	-0.003	53.156	0.039	0.039	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.074	-0.036	47.103	-0.119	-0.119	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.021	0.013	50.562	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.044	-0.029	46.307	-0.174	-0.174	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.890	-0.935	47.764	-6.347	-6.347	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.030	-0.018	46.321	-0.175	-0.175	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.025	-0.017	40.091	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.014	0.011	41.819	0.122	0.122	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.022	-0.008	40.459	-0.195	-0.195	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.021	-0.022	36.831	-0.157	-0.157	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.034	-0.025	38.921	0.117	0.117	0.000	0.000	0.000	0.000
110	A	110	GLY	-1	-0.951	-0.955	35.311	-9.071	-9.071	0.000	0.000	0.000	0.000

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