FMO DATABASE

FMODB ID: 1VMMZ

Calculation Name: 1C7K-A-Xray549

Preferred Name:

Target Type:

Ligand Name: calcium ion | zinc ion

Ligand 3-letter code: CA | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C7K

Chain ID: A

ChEMBL ID:

UniProt ID: P56406

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	131
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1138552.756864
FMO2-HF: Nuclear repulsion	1087739.087736
FMO2-HF: Total energy	-50813.669128
FMO2-MP2: Total energy	-50961.992835

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:THR)

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

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.
-99.228	-97.929	21.879	-11.002	-12.175	-0.11

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.770 / q_NPA : 0.867

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	THR	0	-0.029	-0.023	2.847	-1.989	0.320	0.400	-1.137	-1.572	-0.009
4	A	4	VAL	0	0.009	0.019	4.807	2.098	2.122	-0.001	-0.005	-0.018	0.000
30	A	30	ARG	1	0.961	0.982	3.622	36.480	37.381	0.003	-0.417	-0.487	-0.002
31	A	31	ASN	0	-0.048	-0.033	1.738	-30.491	-34.232	12.711	-4.728	-4.242	-0.047
32	A	32	VAL	0	0.028	0.030	2.149	-20.668	-19.193	7.127	-4.557	-4.044	-0.047
33	A	33	GLN	0	-0.041	-0.015	2.393	5.532	5.834	1.639	-0.149	-1.792	-0.005
34	A	34	LEU	0	0.046	0.033	4.335	0.889	0.918	0.000	-0.009	-0.020	0.000
5	A	5	THR	0	-0.023	-0.009	8.089	0.053	0.053	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.017	-0.002	10.903	0.553	0.553	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.768	-0.870	13.724	-14.107	-14.107	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.007	-0.017	16.483	0.221	0.221	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.052	-0.037	18.892	0.832	0.832	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.037	-0.017	22.174	1.014	1.014	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.018	0.017	22.160	0.377	0.377	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.001	0.010	23.897	-0.269	-0.269	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.038	-0.053	26.047	0.152	0.152	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.005	-0.010	22.747	0.044	0.044	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.073	-0.049	21.132	-0.887	-0.887	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.018	-0.017	20.044	-0.407	-0.407	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.762	-0.850	19.965	-13.414	-13.414	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.008	0.003	16.433	-0.757	-0.757	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.029	-0.007	15.800	-1.187	-1.187	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.029	-0.021	15.223	-1.225	-1.225	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.023	0.008	15.484	-0.814	-0.814	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.017	0.012	11.738	-1.318	-1.318	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.002	0.003	10.685	-2.694	-2.694	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.002	0.011	11.629	-0.990	-0.990	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.009	-0.006	9.451	-1.492	-1.492	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.002	-0.003	6.948	-4.869	-4.869	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.057	-0.024	7.263	-1.791	-1.791	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.077	-0.053	9.518	1.621	1.621	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.078	-0.041	5.896	0.745	0.745	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.853	0.916	6.035	31.739	31.739	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.062	0.047	9.695	0.334	0.334	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.028	-0.022	13.304	-0.499	-0.499	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.020	0.012	14.855	0.542	0.542	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.061	-0.048	15.669	-0.301	-0.301	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.003	0.015	14.340	-0.932	-0.932	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.852	-0.917	11.256	-23.756	-23.756	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.021	-0.020	11.461	0.834	0.834	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.011	0.006	16.099	-0.209	-0.209	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.022	-0.027	15.207	-0.187	-0.187	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.008	0.000	20.348	0.203	0.203	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.763	-0.832	24.198	-10.963	-10.963	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.022	0.008	26.979	0.218	0.218	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.028	-0.011	30.635	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.786	-0.879	30.716	-9.529	-9.529	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.038	-0.009	32.326	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.810	0.873	30.885	9.743	9.743	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.010	0.007	29.116	-0.191	-0.191	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.028	-0.040	24.053	0.036	0.036	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.050	-0.010	23.864	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.003	0.008	19.205	-0.150	-0.150	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.030	0.007	21.263	0.107	0.107	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.026	-0.048	17.005	-0.681	-0.681	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.834	-0.915	16.016	-18.882	-18.882	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.043	0.000	15.980	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	HIS	1	0.731	0.828	9.408	27.605	27.605	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.038	0.016	11.605	-1.320	-1.320	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.928	0.971	12.390	21.711	21.711	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.020	0.026	15.731	0.511	0.511	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.037	-0.030	18.902	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.007	0.014	16.739	0.060	0.060	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.048	-0.005	20.854	0.186	0.186	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	-0.011	21.357	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.737	-0.873	25.216	-9.334	-9.334	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.040	-0.044	28.737	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.016	0.015	30.838	0.119	0.119	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.057	0.025	26.400	-0.240	-0.240	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.029	-0.023	25.093	-0.456	-0.456	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.011	0.002	28.191	0.027	0.027	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.062	-0.028	31.641	0.198	0.198	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.060	-0.027	27.676	0.132	0.132	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.830	-0.908	23.896	-12.043	-12.043	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.035	0.000	24.615	-0.408	-0.408	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.013	-0.020	19.289	-0.506	-0.506	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.738	0.846	19.755	11.782	11.782	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.019	0.001	20.510	-0.535	-0.535	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.028	0.002	18.026	-0.377	-0.377	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.010	0.004	16.075	-0.950	-0.950	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.040	-0.020	16.088	-1.101	-1.101	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.805	-0.908	17.871	-14.124	-14.124	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.003	-0.022	12.501	-0.620	-0.620	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.011	0.000	13.611	-1.414	-1.414	0.000	0.000	0.000	0.000
87	A	87	HIS	1	0.770	0.884	14.670	14.211	14.211	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.036	0.034	12.903	-0.319	-0.319	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.035	-0.022	8.349	-1.603	-1.603	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.070	0.045	11.540	-1.413	-1.413	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.110	-0.050	13.894	0.823	0.823	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.012	0.012	16.307	0.439	0.439	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.769	-0.885	20.154	-13.028	-13.028	0.000	0.000	0.000	0.000
94	A	94	HIS	1	0.761	0.849	22.855	12.462	12.462	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.019	-0.015	24.579	0.266	0.266	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.027	0.013	27.136	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.012	0.005	25.357	0.163	0.163	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.006	-0.001	25.129	0.257	0.257	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.037	0.007	25.097	-0.739	-0.739	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.013	-0.001	22.960	-0.288	-0.288	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.855	-0.899	20.643	-13.572	-13.572	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.000	0.013	15.804	0.444	0.444	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.042	-0.023	17.528	0.152	0.152	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.015	0.000	20.437	0.281	0.281	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.061	0.024	22.728	0.531	0.531	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.029	0.000	23.992	0.120	0.120	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.008	0.010	27.271	0.407	0.407	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.083	-0.053	26.488	0.366	0.366	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.023	0.027	29.672	0.223	0.223	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.017	0.000	29.894	-0.306	-0.306	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.026	-0.008	30.723	-0.128	-0.128	0.000	0.000	0.000	0.000
112	A	113	THR	0	0.090	0.023	26.105	-0.261	-0.261	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.039	-0.018	20.514	-0.605	-0.605	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.057	0.033	18.804	-0.134	-0.134	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.002	0.001	15.814	-1.123	-1.123	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.036	0.038	13.002	0.712	0.712	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.030	-0.001	15.912	-0.978	-0.978	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.025	-0.001	15.303	-1.117	-1.117	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.047	0.012	15.101	-1.377	-1.377	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.790	-0.879	15.178	-16.515	-16.515	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.922	0.957	11.243	18.832	18.832	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.060	-0.016	10.576	-2.853	-2.853	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.955	0.977	12.038	15.743	15.743	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.064	0.042	7.850	-0.754	-0.754	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.000	-0.016	6.568	-7.614	-7.614	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.006	0.001	7.750	-3.106	-3.106	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.021	-0.010	10.103	-0.707	-0.707	0.000	0.000	0.000	0.000
128	A	129	TRP	0	-0.006	-0.008	5.575	-0.962	-0.962	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.076	-0.036	5.223	-7.790	-7.790	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.078	-0.040	6.104	-2.545	-2.545	0.000	0.000	0.000	0.000
131	A	132	GLY	-1	-0.802	-0.867	5.814	-33.084	-33.084	0.000	0.000	0.000	0.000

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