FMO DATABASE

FMODB ID: Z716N

Calculation Name: 1JZG-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2,2':6',2'-terpyridine)-(1,10-phenanthroline) ruthenium (ii) | tetra(imidazole)diaquacopper (i) | copper (i) ion

Ligand 3-letter code: RTB | IMF | CU1

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JZG

Chain ID: A

ChEMBL ID:

UniProt ID: P00282

Base Structure: X-ray

Registration Date: 2025-10-03

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	127
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1077796.128521
FMO2-HF: Nuclear repulsion	1027221.441781
FMO2-HF: Total energy	-50574.686739
FMO2-MP2: Total energy	-50716.676865

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.
-75.011	-70.251	10.91	-7.182	-8.488	-0.058

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 : 0.821 / q_NPA : 0.915

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	-0.151	-0.066	2.825	-2.072	-1.277	3.383	-1.539	-2.639	-0.007
4	A	4	SER	0	0.025	0.009	5.273	4.674	4.737	-0.001	-0.003	-0.059	0.000
23	A	23	ASP	-1	-0.768	-0.877	2.353	-81.051	-77.275	4.942	-4.255	-4.463	-0.051
24	A	24	LYS	1	0.848	0.899	4.131	25.155	25.279	0.000	-0.040	-0.084	0.000
25	A	25	SER	0	-0.091	-0.055	2.081	3.325	3.256	2.586	-1.327	-1.189	0.000
26	A	27	LYS	1	0.975	0.987	4.417	32.731	32.802	0.000	-0.018	-0.054	0.000
5	A	5	VAL	0	0.001	0.005	8.836	-1.519	-1.519	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.833	-0.898	11.452	-19.864	-19.864	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.039	-0.026	14.734	0.319	0.319	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.032	-0.017	17.719	0.948	0.948	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.029	0.004	21.499	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.034	0.016	24.358	0.364	0.364	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.706	-0.857	27.596	-9.709	-9.709	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.060	-0.031	29.638	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.003	0.016	29.093	0.104	0.104	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.005	-0.005	25.341	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.034	0.013	20.354	-0.085	-0.085	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.014	0.010	18.248	0.243	0.243	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.015	0.001	14.915	-0.330	-0.330	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.042	0.022	17.962	0.603	0.603	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.042	-0.016	14.870	0.474	0.474	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.008	0.015	10.138	-0.862	-0.862	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.030	-0.017	7.169	1.492	1.492	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.000	0.002	6.290	-2.331	-2.331	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.011	-0.017	7.820	1.291	1.291	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.002	-0.001	5.921	-4.014	-4.014	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.003	0.007	8.521	3.363	3.363	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.021	0.009	10.907	-1.565	-1.565	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.040	-0.003	13.682	1.852	1.852	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.000	0.016	16.347	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.004	-0.024	19.461	0.520	0.520	0.000	0.000	0.000	0.000
34	A	35	HIS	0	0.000	0.007	22.437	-0.243	-0.243	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.045	-0.015	24.410	0.371	0.371	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.004	0.013	27.339	0.238	0.238	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.037	-0.024	30.352	0.068	0.068	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.026	-0.008	33.158	0.268	0.268	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.033	0.023	32.599	-0.339	-0.339	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.949	0.962	30.183	10.122	10.122	0.000	0.000	0.000	0.000
41	A	42	ASN	0	0.015	-0.001	32.482	-0.200	-0.200	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.046	-0.023	35.266	0.173	0.173	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.024	0.001	30.647	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.023	0.031	30.052	-0.290	-0.290	0.000	0.000	0.000	0.000
45	A	46	HIS	1	0.775	0.859	24.956	11.179	11.179	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.086	0.029	23.439	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	48	TRP	0	0.005	0.012	14.210	-0.146	-0.146	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.002	0.003	20.143	-0.188	-0.188	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.000	0.010	14.556	-0.180	-0.180	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.035	0.004	18.712	0.458	0.458	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.022	-0.019	19.278	-0.629	-0.629	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.012	-0.021	20.817	0.380	0.380	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.032	-0.008	22.329	0.440	0.440	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.819	-0.896	23.902	-11.384	-11.384	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.037	0.011	23.614	0.222	0.222	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.023	0.001	25.354	0.222	0.222	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.020	0.016	28.764	0.345	0.345	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.008	0.006	24.805	0.228	0.228	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.007	-0.009	26.808	0.149	0.149	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.051	-0.025	29.197	0.329	0.329	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.788	-0.885	31.514	-8.944	-8.944	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.007	0.028	30.039	0.146	0.146	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.017	-0.018	31.033	0.245	0.245	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.040	-0.030	33.535	0.206	0.206	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.022	-0.018	32.904	0.227	0.227	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.009	0.015	35.068	0.090	0.090	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.008	-0.015	33.112	-0.253	-0.253	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.891	-0.937	33.562	-8.561	-8.561	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.861	0.925	32.394	8.548	8.548	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.793	-0.901	27.967	-10.956	-10.956	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.051	-0.025	28.806	-0.228	-0.228	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.015	0.022	25.012	-0.290	-0.290	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.877	0.942	29.221	9.576	9.576	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.013	-0.022	29.557	-0.289	-0.289	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.916	-0.958	28.862	-9.594	-9.594	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.794	-0.871	27.245	-10.661	-10.661	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.038	-0.022	25.485	-0.368	-0.368	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.765	0.852	24.126	9.989	9.989	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.053	-0.022	21.596	-0.503	-0.503	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.030	-0.009	16.081	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.013	-0.017	16.301	-0.500	-0.500	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.038	-0.036	18.268	0.293	0.293	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.007	0.015	18.996	-0.285	-0.285	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.875	0.955	21.210	12.011	12.011	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.083	-0.032	24.392	-0.333	-0.333	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.069	-0.032	23.429	0.337	0.337	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.015	-0.024	27.359	0.137	0.137	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.058	-0.043	28.993	-0.237	-0.237	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.022	0.009	28.871	0.201	0.201	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.879	-0.933	27.060	-10.970	-10.970	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.936	0.948	21.384	13.948	13.948	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.866	-0.937	21.469	-13.128	-13.128	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.028	-0.021	16.701	-0.269	-0.269	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.009	0.014	15.548	0.509	0.509	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.006	-0.018	11.807	-0.871	-0.871	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.000	-0.004	11.510	1.264	1.264	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.815	-0.899	11.325	-21.013	-21.013	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.019	0.002	6.765	1.162	1.162	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.037	-0.019	10.137	0.525	0.525	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.853	0.920	13.169	18.025	18.025	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.018	0.008	10.291	0.599	0.599	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.851	0.908	13.867	14.367	14.367	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.805	-0.902	12.338	-22.878	-22.878	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.037	-0.024	14.701	0.991	0.991	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.833	-0.876	16.830	-13.657	-13.657	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.027	-0.009	16.477	-0.511	-0.511	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.001	-0.019	14.585	0.367	0.367	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.030	-0.006	17.619	-0.317	-0.317	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.011	0.017	15.886	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.011	-0.030	18.836	0.405	0.405	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.016	0.041	22.218	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.005	-0.038	24.815	0.073	0.073	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.006	0.011	27.689	0.412	0.412	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.014	-0.004	30.393	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.007	0.007	32.813	0.060	0.060	0.000	0.000	0.000	0.000
116	A	117	HIS	0	0.073	0.014	27.917	-0.452	-0.452	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.010	0.023	26.406	-0.169	-0.169	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.041	-0.019	27.106	-0.211	-0.211	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.049	-0.029	27.516	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.072	-0.011	24.248	-0.271	-0.271	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.925	0.950	21.955	11.536	11.536	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.039	0.017	18.766	0.058	0.058	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.016	-0.004	16.700	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.019	0.010	11.550	-0.873	-0.873	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.070	-0.047	11.992	1.419	1.419	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.010	0.028	7.973	-2.032	-2.032	0.000	0.000	0.000	0.000
127	A	128	LYS	0	0.113	0.050	7.398	-7.986	-7.986	0.000	0.000	0.000	0.000

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