FMO DATABASE

FMODB ID: 5R76Z

Calculation Name: 2A7L-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A7L

Chain ID: A

ChEMBL ID:

UniProt ID: Q96B02

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	123
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-920565.250988
FMO2-HF: Nuclear repulsion	871346.106237
FMO2-HF: Total energy	-49219.144751
FMO2-MP2: Total energy	-49358.484605

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:-5:LEU)

Summations of interaction energy for fragment #1(A:-5:LEU)

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.
-43.339	-40.209	9.875	-5.418	-7.586	-0.046

Interaction energy analysis for fragmet #1(A:-5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.912

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	PRO	0	0.037	0.026	3.850	2.834	4.033	-0.006	-0.449	-0.743	0.001
22	A	16	GLN	0	-0.019	-0.003	2.154	-21.267	-19.970	6.831	-3.784	-4.345	-0.035
23	A	17	ASN	0	-0.120	-0.076	4.639	-6.490	-6.200	-0.001	-0.014	-0.275	0.000
31	A	25	LEU	0	-0.018	0.010	4.766	1.158	1.220	-0.001	-0.004	-0.057	0.000
33	A	27	GLU	-1	-0.849	-0.921	2.025	-61.609	-61.378	3.053	-1.140	-2.143	-0.012
34	A	28	LYS	1	0.871	0.905	4.371	45.080	45.131	-0.001	-0.027	-0.023	0.000
4	A	-2	ARG	1	0.989	0.997	5.490	35.183	35.183	0.000	0.000	0.000	0.000
5	A	-1	GLY	0	0.037	0.024	7.650	1.960	1.960	0.000	0.000	0.000	0.000
6	A	0	SER	0	-0.017	-0.021	7.937	1.634	1.634	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.044	0.016	6.413	1.018	1.018	0.000	0.000	0.000	0.000
8	A	2	ALA	0	-0.025	0.001	11.059	1.696	1.696	0.000	0.000	0.000	0.000
9	A	3	SER	0	0.007	0.009	13.887	0.787	0.787	0.000	0.000	0.000	0.000
10	A	4	MET	0	-0.005	0.018	11.248	0.176	0.176	0.000	0.000	0.000	0.000
11	A	5	GLN	0	0.038	0.020	15.537	0.078	0.078	0.000	0.000	0.000	0.000
12	A	6	LYS	1	1.005	0.980	15.966	14.331	14.331	0.000	0.000	0.000	0.000
13	A	7	ARG	1	0.837	0.917	15.536	14.494	14.494	0.000	0.000	0.000	0.000
14	A	8	LEU	0	0.087	0.044	14.396	-0.674	-0.674	0.000	0.000	0.000	0.000
15	A	9	GLN	0	-0.007	-0.017	11.519	-1.130	-1.130	0.000	0.000	0.000	0.000
16	A	10	LYS	1	0.963	0.981	10.589	14.922	14.922	0.000	0.000	0.000	0.000
17	A	11	GLU	-1	-0.835	-0.912	11.507	-17.986	-17.986	0.000	0.000	0.000	0.000
18	A	12	LEU	0	0.022	0.017	7.275	-0.799	-0.799	0.000	0.000	0.000	0.000
19	A	13	LEU	0	-0.018	-0.026	5.685	-3.626	-3.626	0.000	0.000	0.000	0.000
20	A	14	ALA	0	0.007	0.018	7.484	-1.329	-1.329	0.000	0.000	0.000	0.000
21	A	15	LEU	0	0.039	0.010	9.250	-0.769	-0.769	0.000	0.000	0.000	0.000
24	A	18	ASP	-1	-0.928	-0.951	6.660	-19.823	-19.823	0.000	0.000	0.000	0.000
25	A	19	PRO	0	-0.030	0.006	8.276	1.150	1.150	0.000	0.000	0.000	0.000
26	A	20	PRO	0	0.018	0.010	11.069	1.069	1.069	0.000	0.000	0.000	0.000
27	A	21	PRO	0	0.031	-0.013	14.388	-0.746	-0.746	0.000	0.000	0.000	0.000
28	A	22	GLY	0	-0.002	0.007	15.740	0.646	0.646	0.000	0.000	0.000	0.000
29	A	23	MET	0	-0.036	0.003	13.278	-0.260	-0.260	0.000	0.000	0.000	0.000
30	A	24	THR	0	-0.002	-0.020	7.185	-1.054	-1.054	0.000	0.000	0.000	0.000
32	A	26	ASN	0	0.070	0.039	5.755	-8.301	-8.301	0.000	0.000	0.000	0.000
35	A	29	SER	0	-0.045	-0.023	7.363	4.470	4.470	0.000	0.000	0.000	0.000
36	A	30	VAL	0	-0.017	-0.003	7.635	2.666	2.666	0.000	0.000	0.000	0.000
37	A	31	GLN	0	0.016	0.003	10.534	0.744	0.744	0.000	0.000	0.000	0.000
38	A	32	ASN	0	-0.029	-0.022	13.201	0.587	0.587	0.000	0.000	0.000	0.000
39	A	33	SER	0	-0.033	-0.031	16.380	0.475	0.475	0.000	0.000	0.000	0.000
40	A	34	ILE	0	0.003	0.017	17.123	0.240	0.240	0.000	0.000	0.000	0.000
41	A	35	THR	0	-0.004	0.008	21.073	0.501	0.501	0.000	0.000	0.000	0.000
42	A	36	GLN	0	-0.006	-0.023	24.143	-0.671	-0.671	0.000	0.000	0.000	0.000
43	A	37	TRP	0	-0.017	0.000	26.493	0.074	0.074	0.000	0.000	0.000	0.000
44	A	38	ILE	0	0.019	0.009	29.759	-0.284	-0.284	0.000	0.000	0.000	0.000
45	A	39	VAL	0	-0.041	-0.015	32.035	0.179	0.179	0.000	0.000	0.000	0.000
46	A	40	ASP	-1	-0.854	-0.928	34.961	-8.851	-8.851	0.000	0.000	0.000	0.000
47	A	41	MET	0	-0.048	-0.025	37.155	0.001	0.001	0.000	0.000	0.000	0.000
48	A	42	GLU	-1	-0.871	-0.925	38.934	-7.144	-7.144	0.000	0.000	0.000	0.000
49	A	43	GLY	0	-0.009	0.004	42.245	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	44	ALA	0	0.013	0.005	43.015	0.169	0.169	0.000	0.000	0.000	0.000
51	A	45	PRO	0	0.022	-0.006	45.891	0.013	0.013	0.000	0.000	0.000	0.000
52	A	46	GLY	0	-0.036	-0.011	49.386	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	47	THR	0	-0.018	-0.013	45.040	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	48	LEU	0	-0.059	-0.042	44.124	0.087	0.087	0.000	0.000	0.000	0.000
55	A	49	TYR	0	-0.010	-0.030	39.661	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	50	GLU	-1	-0.880	-0.913	44.082	-6.351	-6.351	0.000	0.000	0.000	0.000
57	A	51	GLY	0	-0.028	-0.012	46.744	0.056	0.056	0.000	0.000	0.000	0.000
58	A	52	GLU	-1	-0.891	-0.930	41.370	-7.673	-7.673	0.000	0.000	0.000	0.000
59	A	53	LYS	1	0.835	0.906	40.808	7.197	7.197	0.000	0.000	0.000	0.000
60	A	54	PHE	0	0.043	0.028	35.903	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	55	GLN	0	-0.023	-0.013	33.305	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	56	LEU	0	-0.001	0.009	31.449	-0.257	-0.257	0.000	0.000	0.000	0.000
63	A	57	LEU	0	-0.045	-0.023	24.717	0.021	0.021	0.000	0.000	0.000	0.000
64	A	58	PHE	0	0.050	0.014	27.785	-0.203	-0.203	0.000	0.000	0.000	0.000
65	A	59	LYS	1	0.938	0.961	19.978	14.957	14.957	0.000	0.000	0.000	0.000
66	A	60	PHE	0	0.020	0.014	23.612	-0.153	-0.153	0.000	0.000	0.000	0.000
67	A	61	SER	0	-0.014	-0.049	18.564	-0.222	-0.222	0.000	0.000	0.000	0.000
68	A	62	SER	0	-0.015	-0.022	18.201	0.460	0.460	0.000	0.000	0.000	0.000
69	A	63	ARG	1	0.810	0.895	16.409	18.230	18.230	0.000	0.000	0.000	0.000
70	A	64	TYR	0	0.010	0.054	21.177	0.412	0.412	0.000	0.000	0.000	0.000
71	A	65	PRO	0	-0.006	-0.013	24.264	0.045	0.045	0.000	0.000	0.000	0.000
72	A	66	PHE	0	-0.003	-0.011	21.533	0.205	0.205	0.000	0.000	0.000	0.000
73	A	67	ASP	-1	-0.788	-0.867	19.722	-16.635	-16.635	0.000	0.000	0.000	0.000
74	A	68	SER	0	0.032	0.016	22.385	0.321	0.321	0.000	0.000	0.000	0.000
75	A	69	PRO	0	-0.071	-0.023	22.931	-0.479	-0.479	0.000	0.000	0.000	0.000
76	A	70	GLN	0	-0.008	-0.015	20.088	0.372	0.372	0.000	0.000	0.000	0.000
77	A	71	VAL	0	-0.023	-0.015	23.540	0.122	0.122	0.000	0.000	0.000	0.000
78	A	72	MET	0	-0.029	-0.005	22.464	-0.232	-0.232	0.000	0.000	0.000	0.000
79	A	73	PHE	0	0.051	0.010	27.691	0.193	0.193	0.000	0.000	0.000	0.000
80	A	74	THR	0	-0.059	-0.040	28.184	-0.431	-0.431	0.000	0.000	0.000	0.000
81	A	75	GLY	0	0.035	0.026	30.209	0.329	0.329	0.000	0.000	0.000	0.000
82	A	76	GLU	-1	-0.985	-1.001	32.348	-8.926	-8.926	0.000	0.000	0.000	0.000
83	A	77	ASN	0	-0.076	-0.042	34.823	0.063	0.063	0.000	0.000	0.000	0.000
84	A	78	ILE	0	-0.022	-0.012	30.216	-0.179	-0.179	0.000	0.000	0.000	0.000
85	A	79	PRO	0	0.004	0.012	34.049	0.151	0.151	0.000	0.000	0.000	0.000
86	A	80	VAL	0	0.020	0.012	35.142	-0.231	-0.231	0.000	0.000	0.000	0.000
87	A	81	HIS	0	0.054	0.030	35.594	0.072	0.072	0.000	0.000	0.000	0.000
88	A	82	PRO	0	-0.041	-0.017	34.682	-0.257	-0.257	0.000	0.000	0.000	0.000
89	A	83	HIS	0	0.023	0.011	32.294	-0.331	-0.331	0.000	0.000	0.000	0.000
90	A	84	VAL	0	0.000	0.004	30.992	-0.388	-0.388	0.000	0.000	0.000	0.000
91	A	85	TYR	0	-0.006	0.003	25.503	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	86	SER	0	0.035	-0.003	29.282	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	87	ASN	0	-0.038	-0.021	23.223	0.371	0.371	0.000	0.000	0.000	0.000
94	A	88	GLY	0	0.051	0.043	26.256	-0.328	-0.328	0.000	0.000	0.000	0.000
95	A	89	HIS	0	-0.044	-0.025	23.431	-0.326	-0.326	0.000	0.000	0.000	0.000
96	A	90	ILE	0	0.029	0.018	26.571	0.383	0.383	0.000	0.000	0.000	0.000
97	A	91	CYS	0	-0.071	-0.031	27.879	-0.430	-0.430	0.000	0.000	0.000	0.000
98	A	92	LEU	0	0.027	-0.001	29.228	0.420	0.420	0.000	0.000	0.000	0.000
99	A	93	SER	0	0.031	-0.003	29.047	-0.265	-0.265	0.000	0.000	0.000	0.000
100	A	94	ILE	0	-0.026	-0.005	28.928	-0.298	-0.298	0.000	0.000	0.000	0.000
101	A	95	LEU	0	-0.030	-0.026	25.934	-0.129	-0.129	0.000	0.000	0.000	0.000
102	A	96	THR	0	-0.054	-0.055	23.605	-0.615	-0.615	0.000	0.000	0.000	0.000
103	A	97	GLU	-1	-0.926	-0.939	25.438	-11.992	-11.992	0.000	0.000	0.000	0.000
104	A	98	ASP	-1	-0.870	-0.906	27.285	-9.998	-9.998	0.000	0.000	0.000	0.000
105	A	99	TRP	0	-0.061	-0.024	25.612	0.449	0.449	0.000	0.000	0.000	0.000
106	A	100	SER	0	0.029	-0.005	28.373	-0.096	-0.096	0.000	0.000	0.000	0.000
107	A	101	PRO	0	-0.029	-0.009	27.714	0.136	0.136	0.000	0.000	0.000	0.000
108	A	102	ALA	0	-0.043	-0.018	29.946	0.250	0.250	0.000	0.000	0.000	0.000
109	A	103	LEU	0	-0.032	0.005	31.423	0.385	0.385	0.000	0.000	0.000	0.000
110	A	104	SER	0	0.004	-0.011	32.341	-0.102	-0.102	0.000	0.000	0.000	0.000
111	A	105	VAL	0	0.067	0.022	30.870	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	106	GLN	0	0.062	0.048	33.002	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	107	SER	0	0.003	-0.002	34.148	0.132	0.132	0.000	0.000	0.000	0.000
114	A	108	VAL	0	0.021	0.025	30.263	0.061	0.061	0.000	0.000	0.000	0.000
115	A	109	CYS	0	-0.025	-0.017	33.464	0.028	0.028	0.000	0.000	0.000	0.000
116	A	110	LEU	0	-0.010	-0.009	35.933	0.139	0.139	0.000	0.000	0.000	0.000
117	A	111	SER	0	-0.012	-0.015	34.466	0.153	0.153	0.000	0.000	0.000	0.000
118	A	112	ILE	0	-0.008	-0.011	31.366	0.011	0.011	0.000	0.000	0.000	0.000
119	A	113	ILE	0	-0.022	-0.019	35.688	0.095	0.095	0.000	0.000	0.000	0.000
120	A	114	SER	0	-0.017	0.007	39.426	0.074	0.074	0.000	0.000	0.000	0.000
121	A	115	MET	0	-0.041	-0.002	33.202	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	116	LEU	0	-0.096	-0.043	37.037	0.013	0.013	0.000	0.000	0.000	0.000
123	A	117	SER	-1	-0.923	-0.958	40.306	-7.143	-7.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:LEU)