FMO DATABASE

FMODB ID: 8G1RY

Calculation Name: 2JZ3-C-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JZ3

Chain ID: C

ChEMBL ID:

UniProt ID: Q15370

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	96
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-671595.338994
FMO2-HF: Nuclear repulsion	632832.207368
FMO2-HF: Total energy	-38763.131625
FMO2-MP2: Total energy	-38873.203309

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:17:MET)

Summations of interaction energy for fragment #1(A:17:MET)

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.
-11.248	-3.803	2.464	-3.481	-6.43	-0.02

Interaction energy analysis for fragmet #1(A:17:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.914

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	19	VAL	0	0.038	0.058	3.821	-1.343	0.938	-0.027	-0.971	-1.282	-0.004
16	A	32	LYS	1	0.929	0.952	2.753	51.446	52.153	0.046	-0.181	-0.572	-0.001
17	A	33	ARG	1	0.971	0.977	2.211	46.667	49.042	2.080	-1.511	-2.945	-0.007
18	A	34	GLU	-1	-0.913	-0.972	4.186	-36.081	-35.692	0.000	-0.067	-0.323	0.000
30	A	46	LEU	0	-0.069	-0.038	4.447	-1.295	-1.147	-0.001	-0.018	-0.130	0.000
42	A	58	ASN	0	-0.098	-0.071	3.709	-8.227	-6.682	0.366	-0.733	-1.178	-0.008
4	A	20	LYS	1	0.916	0.966	6.886	28.761	28.761	0.000	0.000	0.000	0.000
5	A	21	LEU	0	0.005	-0.011	10.147	0.218	0.218	0.000	0.000	0.000	0.000
6	A	22	ILE	0	0.054	0.038	13.526	0.196	0.196	0.000	0.000	0.000	0.000
7	A	23	SER	0	-0.012	-0.018	16.858	0.429	0.429	0.000	0.000	0.000	0.000
8	A	24	SER	0	-0.017	-0.024	20.324	0.050	0.050	0.000	0.000	0.000	0.000
9	A	25	ASP	-1	-0.903	-0.953	23.515	-12.038	-12.038	0.000	0.000	0.000	0.000
10	A	26	GLY	0	-0.019	0.004	21.676	0.358	0.358	0.000	0.000	0.000	0.000
11	A	27	HIS	0	-0.039	-0.007	20.337	-0.325	-0.325	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.814	-0.915	15.285	-17.110	-17.110	0.000	0.000	0.000	0.000
13	A	29	PHE	0	-0.038	-0.019	13.392	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	30	ILE	0	-0.033	-0.022	7.754	-1.492	-1.492	0.000	0.000	0.000	0.000
15	A	31	VAL	0	0.044	0.035	8.676	0.351	0.351	0.000	0.000	0.000	0.000
19	A	35	HIS	0	0.023	0.000	6.943	2.998	2.998	0.000	0.000	0.000	0.000
20	A	36	ALA	0	0.062	0.047	7.147	2.236	2.236	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.040	-0.006	8.025	2.266	2.266	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.020	-0.020	9.514	1.116	1.116	0.000	0.000	0.000	0.000
23	A	39	SER	0	0.000	0.001	11.489	1.128	1.128	0.000	0.000	0.000	0.000
24	A	40	GLY	0	-0.010	0.024	13.379	0.937	0.937	0.000	0.000	0.000	0.000
25	A	41	THR	0	0.010	-0.028	13.978	-0.524	-0.524	0.000	0.000	0.000	0.000
26	A	42	ILE	0	0.025	0.008	8.894	-0.680	-0.680	0.000	0.000	0.000	0.000
27	A	43	LYS	1	0.863	0.937	8.313	18.359	18.359	0.000	0.000	0.000	0.000
28	A	44	ALA	0	0.006	0.004	9.278	-1.003	-1.003	0.000	0.000	0.000	0.000
29	A	45	MET	0	0.013	0.013	11.111	0.813	0.813	0.000	0.000	0.000	0.000
31	A	47	SER	0	-0.065	-0.031	8.052	-1.711	-1.711	0.000	0.000	0.000	0.000
32	A	48	GLY	0	0.052	0.051	10.385	1.103	1.103	0.000	0.000	0.000	0.000
33	A	49	PRO	0	-0.043	-0.018	13.947	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	50	GLY	0	0.001	-0.009	15.850	0.978	0.978	0.000	0.000	0.000	0.000
35	A	51	GLN	0	-0.060	-0.030	15.950	-0.552	-0.552	0.000	0.000	0.000	0.000
36	A	52	PHE	0	-0.014	-0.004	8.150	-1.017	-1.017	0.000	0.000	0.000	0.000
37	A	53	ALA	0	0.033	0.023	13.276	0.976	0.976	0.000	0.000	0.000	0.000
38	A	54	GLU	-1	-0.930	-0.972	12.967	-16.017	-16.017	0.000	0.000	0.000	0.000
39	A	55	ASN	0	-0.078	-0.047	11.752	-1.940	-1.940	0.000	0.000	0.000	0.000
40	A	56	GLU	-1	-0.907	-0.940	11.879	-17.910	-17.910	0.000	0.000	0.000	0.000
41	A	57	THR	0	0.017	0.014	6.012	-1.350	-1.350	0.000	0.000	0.000	0.000
43	A	59	GLU	-1	-0.891	-0.970	6.880	-22.770	-22.770	0.000	0.000	0.000	0.000
44	A	60	VAL	0	0.001	-0.001	10.398	0.154	0.154	0.000	0.000	0.000	0.000
45	A	61	ASN	0	0.046	0.027	13.018	-0.158	-0.158	0.000	0.000	0.000	0.000
46	A	62	PHE	0	0.001	-0.005	14.960	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	63	ARG	1	0.955	0.980	19.443	12.749	12.749	0.000	0.000	0.000	0.000
48	A	64	GLU	-1	-0.897	-0.946	22.487	-12.720	-12.720	0.000	0.000	0.000	0.000
49	A	65	ILE	0	0.035	0.017	18.924	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	66	PRO	0	0.016	0.027	22.113	-0.372	-0.372	0.000	0.000	0.000	0.000
51	A	67	SER	0	-0.001	-0.013	20.780	-0.486	-0.486	0.000	0.000	0.000	0.000
52	A	68	HIS	0	0.030	-0.002	20.859	-0.875	-0.875	0.000	0.000	0.000	0.000
53	A	69	VAL	0	-0.006	0.007	21.524	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	70	LEU	0	0.040	0.026	16.736	-0.381	-0.381	0.000	0.000	0.000	0.000
55	A	71	SER	0	-0.007	0.004	17.383	-0.570	-0.570	0.000	0.000	0.000	0.000
56	A	72	LYS	1	0.881	0.936	18.685	12.941	12.941	0.000	0.000	0.000	0.000
57	A	73	VAL	0	0.049	0.027	17.046	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	74	CYS	0	-0.025	-0.012	14.224	-1.011	-1.011	0.000	0.000	0.000	0.000
59	A	75	MET	0	-0.030	-0.002	15.036	-0.887	-0.887	0.000	0.000	0.000	0.000
60	A	76	TYR	0	0.062	0.032	16.993	-0.489	-0.489	0.000	0.000	0.000	0.000
61	A	77	PHE	0	0.047	0.025	12.591	-0.215	-0.215	0.000	0.000	0.000	0.000
62	A	78	THR	0	-0.074	-0.046	11.870	-0.796	-0.796	0.000	0.000	0.000	0.000
63	A	79	TYR	0	-0.017	-0.008	13.681	-0.321	-0.321	0.000	0.000	0.000	0.000
64	A	80	LYS	1	0.872	0.927	15.941	16.702	16.702	0.000	0.000	0.000	0.000
65	A	81	VAL	0	-0.009	0.003	10.753	0.116	0.116	0.000	0.000	0.000	0.000
66	A	82	ARG	1	0.883	0.939	11.317	22.792	22.792	0.000	0.000	0.000	0.000
67	A	83	TYR	0	0.010	0.000	16.260	0.567	0.567	0.000	0.000	0.000	0.000
68	A	84	THR	0	-0.038	-0.031	16.086	0.706	0.706	0.000	0.000	0.000	0.000
69	A	85	ASN	0	-0.054	-0.023	17.352	1.208	1.208	0.000	0.000	0.000	0.000
70	A	86	SER	0	-0.030	0.010	19.514	0.395	0.395	0.000	0.000	0.000	0.000
71	A	87	SER	0	-0.005	-0.015	22.406	0.537	0.537	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.049	-0.022	25.114	0.535	0.535	0.000	0.000	0.000	0.000
73	A	89	GLU	-1	-0.937	-0.978	26.270	-10.873	-10.873	0.000	0.000	0.000	0.000
74	A	90	ILE	0	-0.059	-0.027	23.262	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	91	PRO	0	0.058	0.055	24.322	0.174	0.174	0.000	0.000	0.000	0.000
76	A	92	GLU	-1	-0.933	-0.973	25.683	-10.745	-10.745	0.000	0.000	0.000	0.000
77	A	93	PHE	0	-0.034	-0.030	21.521	-0.126	-0.126	0.000	0.000	0.000	0.000
78	A	94	PRO	0	-0.020	-0.006	25.723	0.425	0.425	0.000	0.000	0.000	0.000
79	A	95	ILE	0	-0.007	-0.002	26.678	-0.284	-0.284	0.000	0.000	0.000	0.000
80	A	96	ALA	0	0.016	-0.001	29.960	0.368	0.368	0.000	0.000	0.000	0.000
81	A	97	PRO	0	-0.043	-0.021	32.182	-0.191	-0.191	0.000	0.000	0.000	0.000
82	A	98	GLU	-1	-0.936	-0.979	32.029	-9.390	-9.390	0.000	0.000	0.000	0.000
83	A	99	ILE	0	-0.049	-0.013	25.292	-0.319	-0.319	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.063	0.008	27.401	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.023	-0.001	28.073	-0.140	-0.140	0.000	0.000	0.000	0.000
86	A	102	GLU	-1	-0.826	-0.936	25.364	-11.798	-11.798	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.049	-0.017	22.684	-0.266	-0.266	0.000	0.000	0.000	0.000
88	A	104	LEU	0	-0.010	0.017	24.681	-0.215	-0.215	0.000	0.000	0.000	0.000
89	A	105	MET	0	0.007	-0.006	25.893	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	106	ALA	0	0.039	0.018	21.520	-0.380	-0.380	0.000	0.000	0.000	0.000
91	A	107	ALA	0	-0.016	-0.027	20.378	-0.641	-0.641	0.000	0.000	0.000	0.000
92	A	108	ASN	0	-0.027	0.001	20.703	-0.329	-0.329	0.000	0.000	0.000	0.000
93	A	109	PHE	0	0.005	0.003	18.649	-0.290	-0.290	0.000	0.000	0.000	0.000
94	A	110	LEU	0	-0.094	-0.044	15.543	-0.951	-0.951	0.000	0.000	0.000	0.000
95	A	111	ASP	-1	-0.871	-0.936	16.808	-16.479	-16.479	0.000	0.000	0.000	0.000
96	A	112	CYS	-1	-0.852	-0.903	17.174	-16.600	-16.600	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:MET)