FMO DATABASE

FMODB ID: QLL7Y

Calculation Name: 2NOC-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2NOC

Chain ID: A

ChEMBL ID:

UniProt ID: Q57SJ8

Base Structure: SolutionNMR

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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-607051.93115
FMO2-HF: Nuclear repulsion	568261.435883
FMO2-HF: Total energy	-38790.495267
FMO2-MP2: Total energy	-38902.466472

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
1.299	3.738	3.04	-1.015	-4.465	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.938

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	THR	0	0.041	0.003	2.776	-5.475	-4.306	1.735	-0.372	-2.533	-0.011
4	A	4	GLY	0	0.033	0.016	4.106	4.990	5.190	-0.001	-0.016	-0.183	0.000
5	A	5	TYR	0	-0.029	-0.004	2.491	-2.137	-1.067	1.306	-0.627	-1.749	-0.007
6	A	6	LYS	1	0.969	0.975	6.546	22.199	22.199	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.017	0.013	10.372	-0.198	-0.198	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.005	0.001	13.294	0.449	0.449	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.002	-0.002	16.472	0.148	0.148	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.040	0.007	19.436	0.042	0.042	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.028	-0.006	23.202	0.145	0.145	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.011	-0.001	26.247	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.013	0.011	29.789	0.299	0.299	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.017	-0.013	29.944	-0.182	-0.182	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.015	0.010	32.251	0.051	0.051	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.001	0.015	32.810	0.078	0.078	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.012	-0.027	35.900	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.046	-0.004	39.106	0.040	0.040	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.017	0.011	40.936	-0.124	-0.124	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.048	-0.026	41.932	0.056	0.056	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.033	0.025	45.440	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.048	-0.019	46.693	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.854	-0.909	48.400	-5.478	-5.478	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.067	-0.053	51.114	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.005	0.013	51.491	0.090	0.090	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.950	0.971	53.454	5.127	5.127	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.937	0.970	51.697	5.692	5.692	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.003	-0.013	54.124	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.833	-0.925	54.110	-5.412	-5.412	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.008	-0.002	47.878	-0.084	-0.084	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.872	-0.927	49.386	-5.983	-5.983	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.854	0.920	49.178	5.558	5.558	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.024	0.012	47.838	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.006	-0.002	45.407	-0.161	-0.161	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.025	0.001	43.778	-0.210	-0.210	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.816	-0.899	42.496	-6.675	-6.675	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.017	0.008	42.036	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.009	-0.010	36.174	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.799	0.911	39.175	6.872	6.872	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.023	0.009	37.507	-0.206	-0.206	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.004	-0.001	38.269	-0.157	-0.157	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.055	-0.040	40.476	0.100	0.100	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.023	0.009	43.581	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.004	-0.020	45.531	0.098	0.098	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.009	0.000	48.251	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.001	-0.015	48.814	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.008	0.016	51.825	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.981	-0.995	54.687	-5.089	-5.089	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.013	0.007	53.988	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.067	0.039	57.824	0.076	0.076	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.023	0.011	58.888	-0.086	-0.086	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.077	-0.043	58.892	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.832	-0.918	57.049	-5.504	-5.504	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.034	0.018	54.650	-0.117	-0.117	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.858	0.929	53.762	4.995	4.995	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.908	-0.956	53.904	-5.341	-5.341	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.834	-0.907	50.459	-6.243	-6.243	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.051	-0.041	49.088	-0.164	-0.164	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	-0.005	49.008	-0.126	-0.126	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.925	0.974	49.219	6.019	6.019	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.860	0.931	45.434	6.173	6.173	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.035	-0.027	44.694	-0.192	-0.192	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.865	-0.928	44.289	-6.535	-6.535	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.906	-0.965	43.993	-6.704	-6.704	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.852	0.928	39.919	7.071	7.071	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.023	0.025	40.107	-0.174	-0.174	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.052	-0.033	41.274	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.796	-0.899	43.475	-6.815	-6.815	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.021	-0.008	45.748	0.157	0.157	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.018	0.004	46.734	-0.147	-0.147	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.003	-0.007	49.139	0.144	0.144	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.048	0.021	50.944	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.042	-0.029	49.805	0.116	0.116	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.017	-0.012	52.892	0.088	0.088	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.037	0.022	54.528	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.011	0.031	56.006	0.035	0.035	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.073	-0.035	59.044	0.040	0.040	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.847	-0.949	60.999	-4.743	-4.743	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.060	0.038	60.723	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.928	0.974	59.556	4.928	4.928	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.066	-0.038	56.378	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.016	0.019	52.723	-0.156	-0.156	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.013	0.011	52.707	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.003	-0.020	47.946	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.000	0.001	48.775	0.131	0.131	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.824	-0.903	45.438	-6.726	-6.726	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.017	0.002	42.717	0.113	0.113	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.008	-0.010	42.612	-0.145	-0.145	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.870	0.941	38.885	7.329	7.329	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.904	0.946	41.206	6.520	6.520	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.839	0.933	38.451	7.181	7.181	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.008	-0.011	34.711	0.072	0.072	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.920	-0.961	37.466	-7.696	-7.696	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.079	-0.043	40.895	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.063	-0.052	44.473	0.062	0.062	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.037	-0.010	47.093	0.065	0.065	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.013	-0.007	46.958	-0.132	-0.132	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.069	-0.044	48.668	0.056	0.056	0.000	0.000	0.000	0.000
99	A	99	HIS	-1	-0.889	-0.922	51.433	-5.602	-5.602	0.000	0.000	0.000	0.000

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