FMO DATABASE

FMODB ID: 55GJZ

Calculation Name: 2WNO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | cobalt (ii) ion

Ligand 3-letter code: CA | CO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WNO

Chain ID: A

ChEMBL ID:

UniProt ID: P98066

Base Structure: X-ray

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
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	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1010205.984335
FMO2-HF: Nuclear repulsion	962080.244894
FMO2-HF: Total energy	-48125.739441
FMO2-MP2: Total energy	-48263.868505

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:131:HIS)

Summations of interaction energy for fragment #1(A:131: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.
-16.576	-22.975	16.562	-1.881	-8.281	0.024

Interaction energy analysis for fragmet #1(A:131:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.109 / q_NPA : -0.055

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	133	LYS	1	0.860	0.949	2.683	11.639	8.697	0.523	3.581	-1.161	-0.004
4	A	134	GLU	0	-0.041	-0.020	1.921	-8.920	-12.377	16.039	-5.462	-7.120	0.028
5	A	135	CYS	0	-0.076	-0.028	6.837	-2.457	-2.457	0.000	0.000	0.000	0.000
6	A	136	GLY	0	0.026	0.026	9.653	0.951	0.951	0.000	0.000	0.000	0.000
7	A	137	GLY	0	-0.007	-0.011	11.461	0.651	0.651	0.000	0.000	0.000	0.000
8	A	138	VAL	0	-0.044	-0.026	13.476	-0.427	-0.427	0.000	0.000	0.000	0.000
9	A	139	PHE	0	-0.017	0.002	12.435	0.117	0.117	0.000	0.000	0.000	0.000
10	A	140	THR	0	0.019	-0.004	17.756	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	141	ASP	-1	-0.889	-0.921	17.539	0.594	0.594	0.000	0.000	0.000	0.000
12	A	142	PRO	0	-0.019	-0.021	20.852	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	143	LYS	1	0.943	0.962	21.812	0.390	0.390	0.000	0.000	0.000	0.000
14	A	144	GLN	0	-0.051	-0.001	14.383	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	145	ILE	0	-0.004	-0.007	16.748	0.029	0.029	0.000	0.000	0.000	0.000
16	A	146	PHE	0	0.000	0.011	14.675	-0.107	-0.107	0.000	0.000	0.000	0.000
17	A	147	LYS	1	0.942	0.972	11.556	3.517	3.517	0.000	0.000	0.000	0.000
18	A	148	SER	0	0.081	0.068	12.442	0.312	0.312	0.000	0.000	0.000	0.000
19	A	149	PRO	0	-0.021	-0.038	7.749	-0.695	-0.695	0.000	0.000	0.000	0.000
20	A	150	GLY	0	0.040	0.027	7.653	0.325	0.325	0.000	0.000	0.000	0.000
21	A	151	PHE	0	0.004	0.049	8.783	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	152	PRO	0	-0.117	-0.080	10.898	-0.547	-0.547	0.000	0.000	0.000	0.000
23	A	153	ASN	0	-0.108	-0.062	9.837	0.952	0.952	0.000	0.000	0.000	0.000
24	A	154	GLU	-1	-0.836	-0.896	12.957	-2.699	-2.699	0.000	0.000	0.000	0.000
25	A	155	TYR	0	-0.108	-0.069	11.771	-1.052	-1.052	0.000	0.000	0.000	0.000
26	A	156	GLU	-1	-0.817	-0.897	7.962	-7.297	-7.297	0.000	0.000	0.000	0.000
27	A	157	ASP	-1	-0.782	-0.893	12.373	-1.677	-1.677	0.000	0.000	0.000	0.000
28	A	158	ASN	0	-0.116	-0.066	13.706	0.108	0.108	0.000	0.000	0.000	0.000
29	A	159	GLN	0	-0.061	-0.025	9.728	-0.728	-0.728	0.000	0.000	0.000	0.000
30	A	160	ILE	0	0.010	0.001	12.959	0.247	0.247	0.000	0.000	0.000	0.000
31	A	162	TYR	0	0.044	0.022	14.484	-0.167	-0.167	0.000	0.000	0.000	0.000
32	A	163	TRP	0	-0.009	0.000	13.060	0.496	0.496	0.000	0.000	0.000	0.000
33	A	164	HIS	0	-0.041	-0.016	16.841	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	165	ILE	0	0.027	0.012	19.175	0.160	0.160	0.000	0.000	0.000	0.000
35	A	166	ARG	1	0.842	0.918	21.165	-0.883	-0.883	0.000	0.000	0.000	0.000
36	A	167	LEU	0	0.009	0.025	23.339	0.049	0.049	0.000	0.000	0.000	0.000
37	A	168	LYS	1	0.823	0.908	25.881	-0.248	-0.248	0.000	0.000	0.000	0.000
38	A	169	TYR	0	-0.001	-0.015	29.099	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	170	GLY	0	-0.004	-0.004	31.874	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	171	GLN	0	0.015	0.007	28.472	0.030	0.030	0.000	0.000	0.000	0.000
41	A	172	ARG	1	0.834	0.908	30.249	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	173	ILE	0	-0.004	-0.006	24.640	0.001	0.001	0.000	0.000	0.000	0.000
43	A	174	HIS	0	-0.071	-0.052	27.458	0.022	0.022	0.000	0.000	0.000	0.000
44	A	175	LEU	0	-0.019	-0.019	21.992	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	176	SER	0	0.013	0.004	24.513	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	177	PHE	0	0.040	0.014	22.593	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	178	LEU	0	-0.109	-0.044	20.172	0.051	0.051	0.000	0.000	0.000	0.000
48	A	179	ASP	-1	-0.829	-0.915	18.910	-1.942	-1.942	0.000	0.000	0.000	0.000
49	A	180	PHE	0	-0.045	-0.052	20.390	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	181	ASP	-1	-0.813	-0.894	20.235	-1.690	-1.690	0.000	0.000	0.000	0.000
51	A	182	LEU	0	-0.078	-0.027	18.707	-0.233	-0.233	0.000	0.000	0.000	0.000
52	A	183	GLU	-1	-0.845	-0.930	21.331	-0.963	-0.963	0.000	0.000	0.000	0.000
53	A	184	ASP	-1	-0.898	-0.964	23.335	-0.690	-0.690	0.000	0.000	0.000	0.000
54	A	185	ASP	-1	-0.807	-0.902	26.983	-0.526	-0.526	0.000	0.000	0.000	0.000
55	A	186	PRO	0	-0.028	-0.031	29.425	0.029	0.029	0.000	0.000	0.000	0.000
56	A	187	GLY	0	-0.058	-0.018	30.960	0.043	0.043	0.000	0.000	0.000	0.000
57	A	188	CYS	0	-0.034	-0.010	23.941	0.024	0.024	0.000	0.000	0.000	0.000
58	A	189	LEU	0	-0.052	-0.036	26.409	0.071	0.071	0.000	0.000	0.000	0.000
59	A	190	ALA	0	0.027	0.031	23.543	0.075	0.075	0.000	0.000	0.000	0.000
60	A	191	ASP	-1	-0.739	-0.846	19.546	-1.332	-1.332	0.000	0.000	0.000	0.000
61	A	192	TYR	0	-0.040	-0.036	20.961	0.145	0.145	0.000	0.000	0.000	0.000
62	A	193	VAL	0	-0.020	-0.008	19.167	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	194	GLU	-1	-0.820	-0.882	21.766	0.013	0.013	0.000	0.000	0.000	0.000
64	A	195	ILE	0	0.003	-0.010	23.012	0.029	0.029	0.000	0.000	0.000	0.000
65	A	196	TYR	0	-0.029	-0.017	24.458	0.025	0.025	0.000	0.000	0.000	0.000
66	A	197	ASP	-1	-0.768	-0.857	26.244	0.193	0.193	0.000	0.000	0.000	0.000
67	A	198	SER	0	-0.043	-0.050	27.076	0.061	0.061	0.000	0.000	0.000	0.000
68	A	199	TYR	0	0.040	0.010	20.382	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	200	ASP	-1	-0.787	-0.857	23.061	0.713	0.713	0.000	0.000	0.000	0.000
70	A	201	ASP	-1	-0.785	-0.894	22.919	0.528	0.528	0.000	0.000	0.000	0.000
71	A	202	VAL	0	-0.040	-0.010	24.864	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	203	HIS	1	0.771	0.842	28.413	-0.547	-0.547	0.000	0.000	0.000	0.000
73	A	204	GLY	0	0.052	0.024	29.110	0.008	0.008	0.000	0.000	0.000	0.000
74	A	205	PHE	0	-0.019	0.015	28.332	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	206	VAL	0	-0.025	-0.024	28.809	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	207	GLY	0	-0.003	0.003	29.374	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	208	ARG	1	0.741	0.850	26.021	0.296	0.296	0.000	0.000	0.000	0.000
78	A	209	TYR	0	0.021	0.012	24.839	0.019	0.019	0.000	0.000	0.000	0.000
79	A	211	GLY	0	0.085	0.045	24.786	0.058	0.058	0.000	0.000	0.000	0.000
80	A	212	ASP	-1	-0.937	-0.965	24.220	-1.114	-1.114	0.000	0.000	0.000	0.000
81	A	213	GLU	-1	-0.974	-0.973	25.747	-0.625	-0.625	0.000	0.000	0.000	0.000
82	A	214	LEU	0	-0.075	-0.044	24.024	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	215	PRO	0	-0.009	-0.002	25.136	0.075	0.075	0.000	0.000	0.000	0.000
84	A	216	ASP	-1	-0.916	-0.948	27.957	-0.464	-0.464	0.000	0.000	0.000	0.000
85	A	217	ASP	-1	-0.867	-0.937	28.549	-0.499	-0.499	0.000	0.000	0.000	0.000
86	A	218	ILE	0	-0.021	0.001	26.716	0.062	0.062	0.000	0.000	0.000	0.000
87	A	219	ILE	0	-0.041	-0.037	28.689	0.012	0.012	0.000	0.000	0.000	0.000
88	A	220	SER	0	0.003	0.010	28.513	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	221	THR	0	-0.062	-0.066	30.552	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	222	GLY	0	0.008	0.011	31.408	0.012	0.012	0.000	0.000	0.000	0.000
91	A	223	ASN	0	-0.051	-0.020	28.108	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	224	VAL	0	-0.082	-0.052	25.192	0.077	0.077	0.000	0.000	0.000	0.000
93	A	225	MET	0	0.028	0.025	24.106	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	226	THR	0	-0.049	-0.021	20.683	0.125	0.125	0.000	0.000	0.000	0.000
95	A	227	LEU	0	0.019	0.012	19.262	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	228	LYS	1	0.874	0.935	19.041	-0.157	-0.157	0.000	0.000	0.000	0.000
97	A	229	PHE	0	-0.006	-0.014	14.102	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	230	LEU	0	-0.033	-0.018	17.351	0.267	0.267	0.000	0.000	0.000	0.000
99	A	231	SER	0	0.021	0.019	15.017	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	232	ASP	-1	-0.858	-0.935	17.732	-0.673	-0.673	0.000	0.000	0.000	0.000
101	A	233	ALA	0	-0.060	-0.040	18.240	-0.153	-0.153	0.000	0.000	0.000	0.000
102	A	234	SER	0	-0.141	-0.081	19.570	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	235	VAL	0	0.026	0.037	19.509	0.097	0.097	0.000	0.000	0.000	0.000
104	A	236	THR	0	-0.057	-0.034	15.509	0.003	0.003	0.000	0.000	0.000	0.000
105	A	237	ALA	0	0.034	0.031	17.588	0.169	0.169	0.000	0.000	0.000	0.000
106	A	238	GLY	0	0.002	-0.010	16.846	-0.363	-0.363	0.000	0.000	0.000	0.000
107	A	239	GLY	0	-0.024	-0.011	15.613	-0.370	-0.370	0.000	0.000	0.000	0.000
108	A	240	PHE	0	-0.009	-0.023	15.642	0.279	0.279	0.000	0.000	0.000	0.000
109	A	241	GLN	0	-0.110	-0.073	15.452	-0.605	-0.605	0.000	0.000	0.000	0.000
110	A	242	ILE	0	0.043	0.029	17.567	0.196	0.196	0.000	0.000	0.000	0.000
111	A	243	LYS	1	0.918	0.966	19.117	0.641	0.641	0.000	0.000	0.000	0.000
112	A	244	TYR	0	0.001	-0.007	18.464	0.097	0.097	0.000	0.000	0.000	0.000
113	A	245	VAL	0	-0.067	-0.055	22.598	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	246	ALA	0	0.016	0.013	25.215	0.032	0.032	0.000	0.000	0.000	0.000
115	A	247	MET	0	-0.031	-0.001	27.343	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	248	ASP	-1	-0.859	-0.928	31.137	0.228	0.228	0.000	0.000	0.000	0.000
117	A	249	PRO	-1	-0.947	-0.957	33.411	0.061	0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:131:HIS)