FMO DATABASE

FMODB ID: 55G4Z

Calculation Name: 2Z7C-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Z7C

Chain ID: D

ChEMBL ID:

UniProt ID: O74101

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-622673.693183
FMO2-HF: Nuclear repulsion	587290.086699
FMO2-HF: Total energy	-35383.606484
FMO2-MP2: Total energy	-35488.770447

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-13.143	-10.276	0.071	-1.499	-1.439	-0.008

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.901

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	4	GLU	-1	-0.800	-0.894	3.202	-33.231	-30.364	0.071	-1.499	-1.439	-0.008
4	A	5	HIS	0	0.010	0.012	5.463	3.182	3.182	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.015	0.002	9.027	2.117	2.117	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.022	-0.013	11.427	1.176	1.176	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.029	0.015	12.430	1.147	1.147	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.048	-0.015	17.377	0.687	0.687	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.017	0.009	20.921	0.218	0.218	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.925	0.935	24.015	10.911	10.911	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.979	1.007	23.927	13.004	13.004	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.046	0.008	26.979	-0.138	-0.138	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.062	0.032	25.549	-0.352	-0.352	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.048	0.021	24.823	-0.498	-0.498	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.020	-0.022	24.399	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.021	0.015	20.125	-0.138	-0.138	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.026	0.024	20.014	-0.628	-0.628	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.010	0.022	20.640	-0.404	-0.404	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.010	0.016	17.833	-0.414	-0.414	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.037	0.007	15.737	-0.814	-0.814	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.009	-0.008	15.926	-0.649	-0.649	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.010	-0.010	16.969	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.015	-0.003	11.998	-1.736	-1.736	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.016	-0.019	12.336	-1.125	-1.125	0.000	0.000	0.000	0.000
25	A	26	HIS	0	-0.072	-0.042	14.394	0.156	0.156	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.920	-0.968	12.707	-20.248	-20.248	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.015	0.014	11.378	-1.253	-1.253	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.030	0.024	8.658	-2.402	-2.402	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.844	0.922	7.109	23.646	23.646	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.826	-0.914	7.195	-25.871	-25.871	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.017	0.006	8.577	-2.059	-2.059	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.031	-0.018	9.727	2.022	2.022	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.001	-0.001	12.042	0.286	0.286	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.825	0.911	10.303	24.160	24.160	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.024	-0.010	16.615	0.506	0.506	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.929	0.951	20.075	13.923	13.923	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.044	0.028	22.864	0.327	0.327	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.963	0.960	26.368	9.495	9.495	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.034	0.005	23.996	0.193	0.193	0.000	0.000	0.000	0.000
40	A	41	ILE	0	0.026	0.016	22.715	-0.311	-0.311	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.000	-0.014	24.257	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.916	0.964	24.974	10.638	10.638	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.010	0.008	20.260	-0.250	-0.250	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.034	0.019	21.575	-0.378	-0.378	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.905	-0.950	23.841	-10.803	-10.803	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.051	-0.048	20.115	0.048	0.048	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.041	0.023	19.861	-0.243	-0.243	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.819	-0.900	20.855	-12.032	-12.032	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.057	-0.038	23.988	0.270	0.270	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.003	-0.002	18.390	0.251	0.251	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.915	0.955	19.838	12.496	12.496	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.019	-0.010	21.687	0.131	0.131	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.869	0.933	25.266	10.377	10.377	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.029	-0.017	22.981	0.405	0.405	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.038	0.044	17.481	0.194	0.194	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.905	0.952	20.712	10.285	10.285	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.926	-0.965	23.200	-11.751	-11.751	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.854	-0.919	18.640	-13.928	-13.928	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.076	-0.043	15.705	-0.837	-0.837	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.932	-0.964	16.525	-14.898	-14.898	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.041	-0.040	16.466	-0.708	-0.708	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.843	0.932	9.100	25.469	25.469	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.839	-0.935	11.654	-21.399	-21.399	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.019	-0.016	15.811	-0.237	-0.237	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.837	0.928	11.620	22.129	22.129	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.007	0.000	17.902	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.050	0.020	20.228	-0.286	-0.286	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.096	-0.053	21.177	0.718	0.718	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.823	-0.899	20.311	-15.038	-15.038	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.919	-0.960	23.105	-10.050	-10.050	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.033	-0.015	22.653	-0.350	-0.350	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.002	0.012	26.695	0.407	0.407	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.035	-0.037	29.785	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.038	-0.030	32.396	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.841	-0.913	35.207	-8.229	-8.229	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.013	0.026	33.417	0.107	0.107	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.882	0.919	32.768	7.839	7.839	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.034	0.002	29.163	-0.082	-0.082	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.019	0.010	29.932	0.388	0.388	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.019	0.012	27.778	-0.684	-0.684	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.049	-0.022	25.061	0.375	0.375	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.029	0.013	24.499	-0.352	-0.352	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.005	-0.025	19.262	0.147	0.147	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.012	-0.010	19.456	0.400	0.400	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.805	-0.896	11.654	-22.752	-22.752	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.016	-0.010	16.082	0.374	0.374	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.011	0.009	10.562	-0.503	-0.503	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.006	-0.002	13.362	1.021	1.021	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.042	0.014	11.946	-1.859	-1.859	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.780	0.894	11.221	21.373	21.373	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.857	0.920	13.852	12.641	12.641	0.000	0.000	0.000	0.000
92	A	93	THR	-1	-0.837	-0.895	13.980	-18.417	-18.417	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)