FMO DATABASE

FMODB ID: 878KY

Calculation Name: 2NQB-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2NQB

Chain ID: A

ChEMBL ID:

UniProt ID: P84051

Base Structure: X-ray

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	98
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-654110.785675
FMO2-HF: Nuclear repulsion	614214.406759
FMO2-HF: Total energy	-39896.378916
FMO2-MP2: Total energy	-40013.260741

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:438:PRO)

Summations of interaction energy for fragment #1(A:438:PRO)

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.
121.359	122.787	-0.02	-0.589	-0.818	0.001

Interaction energy analysis for fragmet #1(A:438:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.920 / q_NPA : 0.932

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	440	ARG	1	0.985	0.983	3.845	34.365	35.793	-0.020	-0.589	-0.818	0.001
4	A	441	TYR	0	0.025	0.021	6.661	2.029	2.029	0.000	0.000	0.000	0.000
5	A	442	ARG	1	1.013	1.002	10.454	20.554	20.554	0.000	0.000	0.000	0.000
6	A	443	PRO	0	0.078	0.025	12.396	0.584	0.584	0.000	0.000	0.000	0.000
7	A	444	GLY	0	0.061	0.046	15.290	0.287	0.287	0.000	0.000	0.000	0.000
8	A	445	THR	0	-0.062	-0.042	14.495	0.470	0.470	0.000	0.000	0.000	0.000
9	A	446	VAL	0	-0.055	-0.023	13.370	-0.142	-0.142	0.000	0.000	0.000	0.000
10	A	447	ALA	0	0.120	0.070	16.354	0.612	0.612	0.000	0.000	0.000	0.000
11	A	448	LEU	0	0.034	0.007	19.822	0.639	0.639	0.000	0.000	0.000	0.000
12	A	449	ARG	1	0.882	0.955	13.370	20.692	20.692	0.000	0.000	0.000	0.000
13	A	450	GLU	-1	-0.898	-0.959	18.813	-15.289	-15.289	0.000	0.000	0.000	0.000
14	A	451	ILE	0	0.032	0.018	21.576	0.482	0.482	0.000	0.000	0.000	0.000
15	A	452	ARG	1	0.910	0.940	22.344	13.922	13.922	0.000	0.000	0.000	0.000
16	A	453	ARG	1	0.900	0.966	20.763	13.895	13.895	0.000	0.000	0.000	0.000
17	A	454	TYR	0	0.028	-0.008	22.701	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	455	GLN	0	0.016	0.024	27.145	0.154	0.154	0.000	0.000	0.000	0.000
19	A	456	LYS	1	0.884	0.954	25.711	12.111	12.111	0.000	0.000	0.000	0.000
20	A	457	SER	0	-0.111	-0.073	27.959	0.129	0.129	0.000	0.000	0.000	0.000
21	A	458	THR	0	0.032	0.005	29.873	0.159	0.159	0.000	0.000	0.000	0.000
22	A	459	GLU	-1	-0.868	-0.906	28.021	-10.710	-10.710	0.000	0.000	0.000	0.000
23	A	460	LEU	0	-0.035	-0.011	31.616	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	461	LEU	0	-0.023	-0.019	27.598	-0.289	-0.289	0.000	0.000	0.000	0.000
25	A	462	ILE	0	-0.041	-0.006	29.400	-0.284	-0.284	0.000	0.000	0.000	0.000
26	A	463	ARG	1	0.940	0.961	27.747	10.911	10.911	0.000	0.000	0.000	0.000
27	A	464	LYS	1	0.957	0.969	32.076	8.881	8.881	0.000	0.000	0.000	0.000
28	A	465	LEU	0	0.021	0.019	35.214	0.184	0.184	0.000	0.000	0.000	0.000
29	A	466	PRO	0	-0.045	-0.040	32.405	0.176	0.176	0.000	0.000	0.000	0.000
30	A	467	PHE	0	0.079	0.054	35.666	0.113	0.113	0.000	0.000	0.000	0.000
31	A	468	GLN	0	0.046	0.026	37.470	0.374	0.374	0.000	0.000	0.000	0.000
32	A	469	ARG	1	0.924	0.957	34.636	8.705	8.705	0.000	0.000	0.000	0.000
33	A	470	LEU	0	0.067	0.048	38.105	0.141	0.141	0.000	0.000	0.000	0.000
34	A	471	VAL	0	-0.007	-0.001	40.982	0.166	0.166	0.000	0.000	0.000	0.000
35	A	472	ARG	1	0.874	0.915	43.523	7.088	7.088	0.000	0.000	0.000	0.000
36	A	473	GLU	-1	-0.955	-0.966	42.334	-7.324	-7.324	0.000	0.000	0.000	0.000
37	A	474	ILE	0	0.038	0.008	42.772	0.135	0.135	0.000	0.000	0.000	0.000
38	A	475	ALA	0	-0.041	-0.021	46.606	0.144	0.144	0.000	0.000	0.000	0.000
39	A	476	GLN	0	0.015	0.004	48.840	0.164	0.164	0.000	0.000	0.000	0.000
40	A	477	ASP	-1	-0.897	-0.942	49.235	-6.294	-6.294	0.000	0.000	0.000	0.000
41	A	478	PHE	0	-0.088	-0.034	49.323	0.115	0.115	0.000	0.000	0.000	0.000
42	A	479	LYS	1	0.910	0.943	53.323	5.603	5.603	0.000	0.000	0.000	0.000
43	A	480	THR	0	0.015	0.016	53.475	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	481	ASP	-1	-0.958	-0.978	53.494	-5.680	-5.680	0.000	0.000	0.000	0.000
45	A	482	LEU	0	-0.004	0.016	51.610	0.049	0.049	0.000	0.000	0.000	0.000
46	A	483	ARG	1	0.921	0.958	50.875	5.803	5.803	0.000	0.000	0.000	0.000
47	A	484	PHE	0	0.019	0.001	47.384	0.012	0.012	0.000	0.000	0.000	0.000
48	A	485	GLN	0	0.008	0.009	48.876	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	486	SER	0	0.024	-0.001	43.983	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	487	SER	0	0.053	0.021	44.128	-0.173	-0.173	0.000	0.000	0.000	0.000
51	A	488	ALA	0	0.040	0.025	45.538	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	489	VAL	0	-0.002	-0.003	41.215	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	490	MET	0	0.005	0.006	38.126	-0.263	-0.263	0.000	0.000	0.000	0.000
54	A	491	ALA	0	0.038	0.027	41.319	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	492	LEU	0	0.047	0.018	42.896	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	493	GLN	0	-0.093	-0.044	34.587	0.060	0.060	0.000	0.000	0.000	0.000
57	A	494	GLU	-1	-0.878	-0.956	38.458	-8.389	-8.389	0.000	0.000	0.000	0.000
58	A	495	ALA	0	-0.016	-0.002	39.570	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	496	SER	0	-0.026	-0.029	38.717	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	497	GLU	-1	-0.744	-0.874	33.210	-9.521	-9.521	0.000	0.000	0.000	0.000
61	A	498	ALA	0	0.017	0.016	36.031	-0.172	-0.172	0.000	0.000	0.000	0.000
62	A	499	TYR	0	-0.074	-0.059	38.305	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	500	LEU	0	-0.021	-0.022	34.537	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	501	VAL	0	-0.017	-0.001	32.390	-0.187	-0.187	0.000	0.000	0.000	0.000
65	A	502	GLY	0	0.110	0.059	34.588	-0.113	-0.113	0.000	0.000	0.000	0.000
66	A	503	LEU	0	-0.033	-0.010	37.025	0.075	0.075	0.000	0.000	0.000	0.000
67	A	504	PHE	0	-0.043	-0.023	31.855	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	505	GLU	-1	-0.922	-0.956	33.401	-9.099	-9.099	0.000	0.000	0.000	0.000
69	A	506	ASP	-1	-0.772	-0.879	35.002	-7.964	-7.964	0.000	0.000	0.000	0.000
70	A	507	THR	0	-0.054	-0.053	33.325	0.051	0.051	0.000	0.000	0.000	0.000
71	A	508	ASN	0	-0.027	-0.026	30.155	-0.276	-0.276	0.000	0.000	0.000	0.000
72	A	509	LEU	0	0.018	0.020	32.808	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	510	CYS	0	-0.045	-0.021	35.804	0.155	0.155	0.000	0.000	0.000	0.000
74	A	511	ALA	0	-0.040	-0.024	31.435	0.056	0.056	0.000	0.000	0.000	0.000
75	A	512	ILE	0	0.011	0.008	30.587	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	513	HIS	0	0.007	0.016	33.336	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	514	ALA	0	-0.077	-0.039	35.119	0.126	0.126	0.000	0.000	0.000	0.000
78	A	515	LYS	1	0.931	0.961	33.214	8.306	8.306	0.000	0.000	0.000	0.000
79	A	516	ARG	1	0.726	0.828	29.557	9.241	9.241	0.000	0.000	0.000	0.000
80	A	517	VAL	0	0.029	0.012	24.507	0.096	0.096	0.000	0.000	0.000	0.000
81	A	518	THR	0	-0.028	-0.020	25.033	-0.439	-0.439	0.000	0.000	0.000	0.000
82	A	519	ILE	0	0.035	0.034	27.395	0.348	0.348	0.000	0.000	0.000	0.000
83	A	520	MET	0	-0.028	-0.022	29.379	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	521	PRO	0	0.058	0.019	31.925	0.210	0.210	0.000	0.000	0.000	0.000
85	A	522	LYS	1	0.958	0.975	34.270	9.046	9.046	0.000	0.000	0.000	0.000
86	A	523	ASP	-1	-0.706	-0.809	33.413	-9.004	-9.004	0.000	0.000	0.000	0.000
87	A	524	ILE	0	0.049	0.033	33.334	0.159	0.159	0.000	0.000	0.000	0.000
88	A	525	GLN	0	-0.081	-0.044	37.343	0.351	0.351	0.000	0.000	0.000	0.000
89	A	526	LEU	0	0.012	0.012	39.699	0.211	0.211	0.000	0.000	0.000	0.000
90	A	527	ALA	0	0.071	0.031	38.868	0.186	0.186	0.000	0.000	0.000	0.000
91	A	528	ARG	1	0.871	0.926	40.541	7.508	7.508	0.000	0.000	0.000	0.000
92	A	529	ARG	1	0.864	0.940	43.084	6.595	6.595	0.000	0.000	0.000	0.000
93	A	530	ILE	0	-0.017	-0.011	43.007	0.173	0.173	0.000	0.000	0.000	0.000
94	A	531	ARG	1	0.771	0.881	40.066	7.807	7.807	0.000	0.000	0.000	0.000
95	A	532	GLY	0	0.035	0.041	46.474	0.097	0.097	0.000	0.000	0.000	0.000
96	A	533	GLU	-1	-0.820	-0.876	43.868	-7.301	-7.301	0.000	0.000	0.000	0.000
97	A	534	ARG	1	0.856	0.923	42.307	7.173	7.173	0.000	0.000	0.000	0.000
98	A	535	ALA	-1	-0.821	-0.910	47.594	-6.283	-6.283	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:438:PRO)