FMO DATABASE

FMODB ID: 4Q2ZN

Calculation Name: 2A7U-B-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A7U

Chain ID: B

ChEMBL ID:

UniProt ID: Q0SYU2

Base Structure: SolutionNMR

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	105
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-778691.310026
FMO2-HF: Nuclear repulsion	737682.781355
FMO2-HF: Total energy	-41008.528671
FMO2-MP2: Total energy	-41127.115405

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:SER)

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

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.
-123.803	-117.22	1.44	-3.745	-4.277	-0.033

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.906

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	PHE	0	0.024	0.034	3.795	7.367	10.762	-0.040	-1.670	-1.684	-0.009
51	A	51	LEU	0	-0.042	-0.032	3.171	-3.848	-3.473	0.013	-0.100	-0.288	-0.001
83	A	83	GLY	0	-0.027	-0.006	2.911	-6.326	-5.966	0.083	-0.140	-0.303	-0.001
84	A	84	ARG	1	0.822	0.916	2.561	28.382	30.827	1.385	-1.833	-1.998	-0.022
85	A	85	LEU	0	0.043	0.028	5.251	3.772	3.780	-0.001	-0.002	-0.004	0.000
4	A	4	ILE	0	0.091	0.037	6.285	3.085	3.085	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.044	-0.030	9.294	2.280	2.280	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.012	0.002	8.193	2.353	2.353	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.058	0.029	10.947	1.753	1.753	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.872	0.935	12.856	19.523	19.523	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.018	-0.007	14.019	1.314	1.314	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.035	0.015	9.990	0.461	0.461	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.001	0.002	15.712	0.937	0.937	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.955	0.979	18.373	14.131	14.131	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.012	-0.005	18.243	0.648	0.648	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.017	-0.012	18.726	0.509	0.509	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.038	0.015	20.693	0.415	0.415	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.898	-0.967	23.665	-12.222	-12.222	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.003	-0.011	22.413	0.533	0.533	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.014	0.019	24.961	0.440	0.440	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.013	0.000	26.866	0.403	0.403	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.952	-0.965	29.475	-9.836	-9.836	0.000	0.000	0.000	0.000
21	A	21	HIS	1	0.794	0.890	28.667	10.674	10.674	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.038	-0.016	31.324	0.230	0.230	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.029	0.020	27.415	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.013	-0.013	26.788	-0.215	-0.215	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.871	-0.924	27.998	-9.426	-9.426	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.910	0.956	28.381	10.355	10.355	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.017	-0.006	20.033	-0.193	-0.193	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.009	0.005	23.996	-0.185	-0.185	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.895	-0.941	24.611	-11.684	-11.684	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.002	0.028	22.197	-0.614	-0.614	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.003	-0.008	18.936	-0.806	-0.806	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.009	0.014	19.911	-0.740	-0.740	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.004	0.002	21.156	-0.553	-0.553	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.039	0.009	17.252	-0.540	-0.540	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.021	-0.006	16.352	-1.072	-1.072	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.932	-0.960	17.152	-14.549	-14.549	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.023	-0.008	16.356	-0.353	-0.353	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.004	-0.008	12.164	-0.658	-0.658	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.772	0.898	13.404	14.372	14.372	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.020	0.012	15.574	1.018	1.018	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.873	-0.947	15.597	-18.232	-18.232	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.013	0.007	14.921	-0.976	-0.976	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.005	0.022	14.148	-0.198	-0.198	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.007	-0.001	11.272	-1.590	-1.590	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.978	-0.991	10.140	-22.531	-22.531	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.044	-0.021	11.244	-0.976	-0.976	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.054	-0.027	8.768	-0.911	-0.911	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.071	-0.038	6.406	-4.613	-4.613	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.057	0.042	7.331	0.082	0.082	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.054	-0.042	7.901	1.219	1.219	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.006	0.028	5.899	0.223	0.223	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.038	0.027	8.429	0.145	0.145	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.852	-0.944	9.575	-20.573	-20.573	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.039	-0.051	10.952	1.209	1.209	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.012	0.010	7.267	0.812	0.812	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.000	-0.002	11.650	0.668	0.668	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.950	-0.990	13.273	-15.102	-15.102	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.000	0.003	14.650	1.126	1.126	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.016	0.007	13.773	0.713	0.713	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.009	-0.010	15.956	0.688	0.688	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.004	0.016	19.027	0.821	0.821	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.022	-0.016	17.763	0.721	0.721	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.076	-0.018	19.774	0.537	0.537	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.019	-0.004	21.611	0.538	0.538	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.982	-0.995	23.541	-11.168	-11.168	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.066	-0.016	24.379	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.028	-0.032	19.757	-0.215	-0.215	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.848	-0.928	23.903	-11.010	-11.010	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.940	-0.976	23.064	-11.819	-11.819	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.019	0.001	21.296	-0.200	-0.200	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.007	0.008	19.384	-0.850	-0.850	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.044	0.010	17.907	-1.325	-1.325	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.074	-0.036	17.263	-0.439	-0.439	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.009	14.758	-0.986	-0.986	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.019	0.017	13.478	-1.716	-1.716	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.951	0.979	12.230	15.053	15.053	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.037	0.024	11.536	-1.714	-1.714	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.021	-0.007	9.524	-1.770	-1.770	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.023	-0.006	7.523	-4.325	-4.325	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.984	-0.984	6.960	-25.616	-25.616	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.086	-0.049	6.729	-1.551	-1.551	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.050	0.010	6.215	-1.882	-1.882	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.034	-0.005	8.579	1.592	1.592	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.031	0.011	10.159	1.533	1.533	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.020	0.009	12.598	1.483	1.483	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.850	-0.940	11.033	-27.150	-27.150	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.070	-0.035	13.593	0.874	0.874	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.011	0.020	16.110	1.194	1.194	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.893	-0.947	18.607	-14.351	-14.351	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.031	-0.017	16.569	1.161	1.161	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.043	0.023	20.310	0.825	0.825	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.004	0.004	22.023	0.785	0.785	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.018	-0.001	23.821	0.574	0.574	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.031	-0.018	22.309	0.437	0.437	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.763	0.840	25.804	10.742	10.742	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.001	-0.001	28.248	0.439	0.439	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.051	-0.032	28.061	0.345	0.345	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.030	-0.022	29.916	0.287	0.287	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.837	-0.865	31.676	-9.595	-9.595	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.070	-0.033	33.966	0.221	0.221	0.000	0.000	0.000	0.000
105	A	105	THR	-1	-0.998	-0.975	34.274	-8.540	-8.540	0.000	0.000	0.000	0.000

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