FMO DATABASE

FMODB ID: VZ861

Calculation Name: 7O3C-h-Other547

Preferred Name:

Target Type:

Ligand 3-letter code: CDL | HEA | HEM | HEC | PC1 | TGL | 3PE | FES | CUA | CU | MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7O3C

Chain ID: h

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	77
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-524566.145667
FMO2-HF: Nuclear repulsion	491386.950588
FMO2-HF: Total energy	-33179.19508
FMO2-MP2: Total energy	-33273.707184

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(h:7:LYS)

Summations of interaction energy for fragment #1(h:7:LYS)

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.
96.461	101.319	9.78	-7.431	-7.209	-0.087

Interaction energy analysis for fragmet #1(h:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.791 / q_NPA : 1.879

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	h	9	LYS	1	0.861	0.937	2.918	92.399	95.296	0.113	-0.979	-2.032	-0.003
4	h	10	ASN	0	0.109	0.066	4.602	-3.437	-3.440	-0.001	-0.031	0.035	0.000
33	h	39	CYS	0	-0.046	-0.046	1.793	-55.527	-55.559	9.607	-5.641	-3.935	-0.079
46	h	52	VAL	0	-0.001	0.006	3.241	-21.690	-20.111	0.061	-0.710	-0.930	-0.005
47	h	54	GLU	-1	-0.810	-0.910	4.327	-56.738	-56.586	-0.001	-0.030	-0.121	0.000
48	h	55	TRP	0	-0.017	-0.029	3.768	7.971	8.236	0.001	-0.040	-0.226	0.000
5	h	11	TYR	0	-0.026	-0.021	7.188	2.117	2.117	0.000	0.000	0.000	0.000
6	h	12	LYS	1	0.933	0.971	8.763	52.311	52.311	0.000	0.000	0.000	0.000
7	h	13	THR	0	0.039	0.010	12.582	2.632	2.632	0.000	0.000	0.000	0.000
8	h	14	ALA	0	-0.001	0.008	12.564	-2.828	-2.828	0.000	0.000	0.000	0.000
9	h	15	PRO	0	-0.014	-0.003	11.078	1.466	1.466	0.000	0.000	0.000	0.000
10	h	16	PHE	0	0.037	0.022	14.003	0.839	0.839	0.000	0.000	0.000	0.000
11	h	17	ASP	-1	-0.842	-0.930	15.268	-38.659	-38.659	0.000	0.000	0.000	0.000
12	h	18	SER	0	0.000	0.004	16.576	1.979	1.979	0.000	0.000	0.000	0.000
13	h	19	ARG	1	0.884	0.948	16.763	31.728	31.728	0.000	0.000	0.000	0.000
14	h	20	PHE	0	-0.026	-0.018	17.827	1.680	1.680	0.000	0.000	0.000	0.000
15	h	21	PRO	0	0.048	0.036	21.373	-0.129	-0.129	0.000	0.000	0.000	0.000
16	h	22	ASN	0	0.009	0.004	23.214	0.124	0.124	0.000	0.000	0.000	0.000
17	h	23	GLN	0	0.043	0.018	24.999	-0.392	-0.392	0.000	0.000	0.000	0.000
18	h	24	ASN	0	-0.009	-0.003	26.503	-0.597	-0.597	0.000	0.000	0.000	0.000
19	h	25	GLN	0	0.065	0.017	20.483	-1.631	-1.631	0.000	0.000	0.000	0.000
20	h	26	THR	0	0.013	0.008	21.523	-1.347	-1.347	0.000	0.000	0.000	0.000
21	h	27	LYS	1	0.912	0.943	22.362	22.951	22.951	0.000	0.000	0.000	0.000
22	h	28	ASN	0	0.010	0.024	16.809	-1.786	-1.786	0.000	0.000	0.000	0.000
23	h	29	CYS	0	-0.019	-0.015	17.518	-0.488	-0.488	0.000	0.000	0.000	0.000
24	h	30	TRP	0	0.003	0.010	18.234	-0.662	-0.662	0.000	0.000	0.000	0.000
25	h	31	GLN	0	-0.019	-0.010	14.765	1.510	1.510	0.000	0.000	0.000	0.000
26	h	32	ASN	0	-0.006	-0.007	11.927	-1.862	-1.862	0.000	0.000	0.000	0.000
27	h	33	TYR	0	0.015	-0.032	14.035	-2.048	-2.048	0.000	0.000	0.000	0.000
28	h	34	LEU	0	-0.014	-0.006	16.291	-0.071	-0.071	0.000	0.000	0.000	0.000
29	h	35	ASP	-1	-0.876	-0.964	12.818	-41.332	-41.332	0.000	0.000	0.000	0.000
30	h	36	PHE	0	0.065	0.028	10.804	-3.156	-3.156	0.000	0.000	0.000	0.000
31	h	37	HIS	0	0.068	0.031	12.275	-2.174	-2.174	0.000	0.000	0.000	0.000
32	h	38	ARG	1	0.832	0.955	13.674	32.430	32.430	0.000	0.000	0.000	0.000
34	h	40	GLU	-1	-0.931	-0.949	10.794	-34.832	-34.832	0.000	0.000	0.000	0.000
35	h	41	LYS	1	0.937	0.962	12.743	30.717	30.717	0.000	0.000	0.000	0.000
36	h	42	ALA	0	-0.017	0.004	12.155	1.148	1.148	0.000	0.000	0.000	0.000
37	h	43	MET	0	-0.081	-0.042	8.095	0.526	0.526	0.000	0.000	0.000	0.000
38	h	44	THR	0	0.030	0.016	11.893	0.915	0.915	0.000	0.000	0.000	0.000
39	h	45	ALA	0	-0.020	-0.007	15.322	1.214	1.214	0.000	0.000	0.000	0.000
40	h	46	LYS	1	0.841	0.916	11.504	42.139	42.139	0.000	0.000	0.000	0.000
41	h	47	GLY	0	0.042	0.034	15.107	-0.816	-0.816	0.000	0.000	0.000	0.000
42	h	48	GLY	0	-0.076	-0.039	11.255	-0.597	-0.597	0.000	0.000	0.000	0.000
43	h	49	ASP	-1	-0.821	-0.916	7.211	-63.864	-63.864	0.000	0.000	0.000	0.000
44	h	50	VAL	0	0.076	0.025	7.940	-5.402	-5.402	0.000	0.000	0.000	0.000
45	h	51	SER	0	-0.054	-0.025	5.771	-1.504	-1.504	0.000	0.000	0.000	0.000
49	h	56	TYR	0	0.032	0.037	6.225	2.401	2.401	0.000	0.000	0.000	0.000
50	h	57	ARG	1	0.955	0.977	9.049	55.151	55.151	0.000	0.000	0.000	0.000
51	h	58	ARG	1	0.839	0.932	8.220	51.979	51.979	0.000	0.000	0.000	0.000
52	h	59	VAL	0	-0.008	0.025	9.790	2.787	2.787	0.000	0.000	0.000	0.000
53	h	60	TYR	0	0.069	0.031	12.118	3.009	3.009	0.000	0.000	0.000	0.000
54	h	61	LYS	1	0.906	0.936	13.770	40.308	40.308	0.000	0.000	0.000	0.000
55	h	62	SER	0	-0.079	-0.048	13.856	0.787	0.787	0.000	0.000	0.000	0.000
56	h	63	LEU	0	-0.024	0.004	16.067	0.831	0.831	0.000	0.000	0.000	0.000
57	h	65	PRO	0	0.046	0.022	20.744	-0.576	-0.576	0.000	0.000	0.000	0.000
58	h	66	VAL	0	0.071	0.025	21.973	-0.156	-0.156	0.000	0.000	0.000	0.000
59	h	67	SER	0	0.022	0.034	23.583	-0.186	-0.186	0.000	0.000	0.000	0.000
60	h	68	TRP	0	-0.015	-0.011	23.720	0.136	0.136	0.000	0.000	0.000	0.000
61	h	69	VAL	0	0.022	0.008	19.040	0.004	0.004	0.000	0.000	0.000	0.000
62	h	70	SER	0	0.006	-0.008	21.891	0.252	0.252	0.000	0.000	0.000	0.000
63	h	71	ALA	0	0.076	0.043	24.288	0.323	0.323	0.000	0.000	0.000	0.000
64	h	72	TRP	0	-0.077	-0.037	19.985	0.255	0.255	0.000	0.000	0.000	0.000
65	h	73	ASP	-1	-0.814	-0.887	20.161	-28.487	-28.487	0.000	0.000	0.000	0.000
66	h	74	ASP	-1	-0.921	-0.955	22.972	-19.957	-19.957	0.000	0.000	0.000	0.000
67	h	75	ARG	1	0.874	0.915	26.459	21.106	21.106	0.000	0.000	0.000	0.000
68	h	76	ILE	0	-0.081	-0.034	21.219	0.203	0.203	0.000	0.000	0.000	0.000
69	h	77	ALA	0	-0.030	-0.011	24.541	0.210	0.210	0.000	0.000	0.000	0.000
70	h	78	GLU	-1	-0.889	-0.936	26.446	-18.002	-18.002	0.000	0.000	0.000	0.000
71	h	79	GLY	0	-0.051	-0.019	27.221	0.496	0.496	0.000	0.000	0.000	0.000
72	h	80	THR	0	-0.019	-0.015	28.271	0.516	0.516	0.000	0.000	0.000	0.000
73	h	81	PHE	0	0.004	-0.008	21.435	0.124	0.124	0.000	0.000	0.000	0.000
74	h	82	PRO	0	-0.008	-0.001	26.738	-0.186	-0.186	0.000	0.000	0.000	0.000
75	h	83	GLY	0	-0.027	-0.002	23.463	-0.045	-0.045	0.000	0.000	0.000	0.000
76	h	84	LYS	1	0.854	0.920	20.901	25.698	25.698	0.000	0.000	0.000	0.000
77	h	85	ILE	-1	-0.804	-0.905	19.012	-27.747	-27.747	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(h:7:LYS)