FMO DATABASE

FMODB ID: 8GQGY

Calculation Name: 1AZC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: copper (ii) ion

Ligand 3-letter code: CU

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AZC

Chain ID: A

ChEMBL ID:

UniProt ID: P00280

Base Structure: X-ray

Registration Date: 2025-09-02

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	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1093223.180182
FMO2-HF: Nuclear repulsion	1042342.555339
FMO2-HF: Total energy	-50880.624842
FMO2-MP2: Total energy	-51022.822469

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:ALA)

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

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.
-77.288	-73.861	9.783	-7.44	-5.772	-0.086

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.889

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	CYS	0	-0.078	-0.015	3.853	-3.861	-3.054	-0.008	-0.411	-0.388	0.001
23	A	23	ASP	-1	-0.751	-0.861	1.933	-106.776	-104.354	9.793	-6.951	-5.265	-0.087
24	A	24	LYS	1	0.901	0.936	4.203	33.942	34.045	-0.001	-0.058	-0.044	0.000
25	A	25	SER	0	-0.077	-0.044	3.884	4.358	4.453	-0.001	-0.020	-0.075	0.000
4	A	4	GLU	-1	-0.860	-0.919	5.720	-20.604	-20.604	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.010	0.016	6.244	-4.803	-4.803	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.015	-0.016	8.812	2.398	2.398	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.033	0.006	12.148	-0.292	-0.292	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.858	-0.925	14.628	-16.267	-16.267	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.002	-0.006	18.133	0.247	0.247	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.041	0.002	21.549	0.286	0.286	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.727	-0.882	24.935	-10.506	-10.506	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.040	-0.003	27.005	0.369	0.369	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.004	0.009	26.594	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.031	0.015	22.779	-0.367	-0.367	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.020	-0.012	17.898	-0.184	-0.184	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.033	0.013	15.388	-0.137	-0.137	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.016	0.025	10.991	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.903	0.944	14.923	16.598	16.598	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.882	-0.941	11.851	-24.280	-24.280	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.036	-0.013	9.663	-0.321	-0.321	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.010	0.001	5.336	2.309	2.309	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.014	0.006	6.035	-4.732	-4.732	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.908	0.934	7.865	22.421	22.421	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.011	-0.010	11.092	1.480	1.480	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.028	0.000	5.375	-3.072	-3.072	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.023	0.020	9.740	3.732	3.732	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.022	-0.003	10.264	-2.633	-2.633	0.000	0.000	0.000	0.000
31	A	32	HIS	1	0.821	0.885	11.752	25.641	25.641	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.001	0.015	14.724	-0.705	-0.705	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.901	0.924	17.181	17.495	17.495	0.000	0.000	0.000	0.000
34	A	35	HIS	0	-0.005	0.011	19.688	-0.425	-0.425	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.019	-0.012	20.984	0.317	0.317	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.028	-0.004	23.829	0.328	0.328	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.906	0.943	27.273	9.732	9.732	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.036	-0.010	30.433	0.330	0.330	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.053	0.028	30.681	-0.308	-0.308	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.864	0.903	28.914	10.820	10.820	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.012	0.002	31.128	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.029	-0.001	33.697	0.158	0.158	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.041	-0.024	28.581	-0.148	-0.148	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.027	0.025	28.508	-0.304	-0.304	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.008	-0.046	23.365	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.052	-0.004	22.460	-0.179	-0.179	0.000	0.000	0.000	0.000
47	A	48	TRP	0	0.014	0.008	13.792	-0.281	-0.281	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.015	0.015	19.847	-0.175	-0.175	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.011	0.005	14.839	-0.237	-0.237	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.026	-0.009	18.862	0.488	0.488	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.965	0.971	19.499	12.476	12.476	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.857	-0.912	20.168	-15.024	-15.024	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.019	-0.014	21.992	0.434	0.434	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.845	-0.920	24.402	-11.883	-11.883	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.919	0.987	23.768	12.946	12.946	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.034	0.000	25.505	0.333	0.333	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.018	0.030	29.097	0.353	0.353	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.018	0.005	25.049	0.248	0.248	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.024	-0.010	27.344	0.112	0.112	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.036	-0.017	28.737	0.311	0.311	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.794	-0.885	31.205	-9.502	-9.502	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.013	-0.005	29.309	0.145	0.145	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.014	-0.018	30.334	0.117	0.117	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.031	-0.029	32.577	0.296	0.296	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.017	0.016	31.897	0.241	0.241	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.025	0.014	33.794	0.126	0.126	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.001	-0.015	30.745	-0.270	-0.270	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.016	-0.012	31.640	-0.257	-0.257	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.019	-0.005	31.265	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.814	-0.899	26.329	-12.104	-12.104	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.015	-0.005	27.141	-0.340	-0.340	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.010	0.030	24.846	-0.284	-0.284	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.855	0.925	28.283	10.312	10.312	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.046	0.016	29.397	-0.356	-0.356	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.004	-0.001	29.051	0.240	0.240	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.781	-0.869	27.387	-11.111	-11.111	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.007	-0.001	26.213	-0.474	-0.474	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.763	0.852	24.959	10.517	10.517	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.057	-0.019	22.123	-0.599	-0.599	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.022	0.003	16.532	0.044	0.044	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.014	-0.025	17.031	-0.255	-0.255	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.020	-0.023	19.045	0.274	0.274	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.006	0.008	18.404	-0.235	-0.235	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.899	0.949	20.928	12.640	12.640	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.063	-0.021	23.560	-0.419	-0.419	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.034	-0.006	21.812	0.414	0.414	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.017	-0.017	25.986	0.129	0.129	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.019	-0.008	26.655	-0.412	-0.412	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.001	-0.005	26.142	0.375	0.375	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.812	-0.878	25.135	-11.332	-11.332	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.030	-0.040	19.673	-0.535	-0.535	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.794	-0.884	20.087	-14.371	-14.371	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.069	-0.042	16.170	-1.546	-1.546	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.024	0.043	15.679	0.720	0.720	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.000	-0.017	13.689	-1.102	-1.102	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.039	-0.022	11.806	1.520	1.520	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.764	-0.838	13.672	-21.190	-21.190	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.032	0.005	9.507	0.839	0.839	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.089	-0.071	12.752	0.479	0.479	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.897	0.956	15.877	17.041	17.041	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.054	-0.010	11.284	0.503	0.503	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.014	0.004	14.936	-0.242	-0.242	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.004	-0.031	13.387	-0.887	-0.887	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.012	0.003	13.668	1.163	1.163	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.859	-0.899	15.482	-14.914	-14.914	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.031	-0.014	15.215	-1.526	-1.526	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.006	-0.023	14.494	0.810	0.810	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.014	0.002	16.796	-0.632	-0.632	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.014	-0.009	13.945	-0.287	-0.287	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.029	-0.038	18.326	0.412	0.412	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.003	0.055	21.404	0.078	0.078	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.030	-0.046	23.729	0.247	0.247	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.020	0.018	26.749	0.456	0.456	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.019	0.001	29.042	-0.119	-0.119	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.020	0.008	31.603	0.021	0.021	0.000	0.000	0.000	0.000
116	A	117	HIS	1	0.854	0.919	26.442	11.057	11.057	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.032	0.019	25.191	-0.435	-0.435	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.028	-0.005	25.626	-0.317	-0.317	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.026	-0.006	26.044	0.050	0.050	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.114	-0.027	22.381	-0.349	-0.349	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.847	0.910	19.511	15.786	15.786	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.004	-0.010	17.073	0.023	0.023	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.007	-0.001	14.860	1.042	1.042	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.004	0.002	11.025	-1.381	-1.381	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.939	0.971	10.506	28.771	28.771	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.014	0.011	8.346	-3.210	-3.210	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.063	-0.061	6.871	4.742	4.742	0.000	0.000	0.000	0.000
128	A	129	ASN	-1	-0.828	-0.880	6.071	-39.893	-39.893	0.000	0.000	0.000	0.000

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