FMO DATABASE

FMODB ID: 8G3KY

Calculation Name: 2CTP-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CTP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NXW2

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	78
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-431232.736971
FMO2-HF: Nuclear repulsion	402530.563265
FMO2-HF: Total energy	-28702.173705
FMO2-MP2: Total energy	-28787.80774

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:GLY)

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

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.
-1.682	-0.86499999999999	-0.012	-0.32	-0.485	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.913

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

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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	SER	0	0.032	0.024	3.842	0.609	1.426	-0.012	-0.320	-0.485	-0.001
4	A	4	GLY	0	0.052	0.020	6.989	0.724	0.724	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.047	-0.039	8.606	1.271	1.271	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.003	0.021	9.418	1.628	1.628	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.013	0.012	11.974	1.588	1.588	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.805	-0.865	9.998	-25.024	-25.024	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.025	-0.028	13.225	0.787	0.787	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.033	-0.069	13.094	0.917	0.917	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.894	-0.938	9.264	-27.519	-27.519	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.039	-0.020	13.741	1.017	1.017	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.037	-0.026	17.144	1.071	1.071	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.018	0.006	15.859	0.720	0.720	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.069	-0.040	15.595	0.477	0.477	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.033	0.007	12.330	-1.665	-1.665	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.906	0.944	9.067	27.388	27.388	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.059	0.031	12.665	-0.153	-0.153	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.050	-0.012	15.974	0.986	0.986	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.011	-0.030	18.149	0.150	0.150	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.850	-0.936	21.955	-12.408	-12.408	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.878	-0.937	24.486	-10.350	-10.350	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.882	-0.915	21.048	-13.432	-13.432	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.036	0.018	18.624	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.858	0.929	22.084	10.617	10.617	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.904	0.949	24.827	11.548	11.548	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.008	0.015	20.854	0.274	0.274	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.036	0.025	22.939	0.314	0.314	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.953	0.970	24.432	10.085	10.085	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.954	0.977	24.570	12.183	12.183	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.014	0.013	20.624	0.254	0.254	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.011	-0.001	25.244	0.305	0.305	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.054	-0.043	28.168	0.381	0.381	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.930	0.988	23.696	12.708	12.708	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.045	-0.029	23.301	0.066	0.066	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.005	0.017	28.922	0.066	0.066	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.023	0.009	32.332	0.058	0.058	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.854	-0.925	35.151	-7.996	-7.996	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.846	0.922	34.210	8.734	8.734	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.051	-0.028	30.663	0.163	0.163	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.050	0.027	34.322	0.021	0.021	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.013	-0.001	32.252	0.147	0.147	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.047	0.016	32.657	-0.214	-0.214	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.072	0.030	29.385	-0.190	-0.190	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.064	-0.028	27.631	-0.481	-0.481	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.033	0.005	28.080	-0.218	-0.218	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.952	-0.987	28.316	-10.434	-10.434	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.029	0.019	23.872	-0.265	-0.265	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.003	-0.002	24.823	-0.395	-0.395	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.963	0.987	26.557	10.151	10.151	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.039	0.035	21.886	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.008	-0.008	21.841	-0.297	-0.297	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.009	-0.004	23.019	-0.156	-0.156	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.032	-0.018	22.685	0.104	0.104	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.013	0.013	19.188	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.023	0.004	20.926	0.035	0.035	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.001	0.014	23.115	0.163	0.163	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.030	-0.006	19.893	0.348	0.348	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.010	-0.016	17.038	0.145	0.145	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.036	-0.030	21.198	0.163	0.163	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.020	-0.005	24.430	0.740	0.740	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.044	0.023	23.999	-0.547	-0.547	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.939	-0.983	23.570	-11.546	-11.546	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.931	0.961	23.086	11.561	11.561	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.939	0.989	18.829	14.244	14.244	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.954	0.985	18.730	12.172	12.172	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.045	-0.027	19.408	-0.434	-0.434	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.025	-0.041	13.196	-0.368	-0.368	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.786	-0.876	14.146	-20.750	-20.750	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.088	-0.029	14.067	-1.432	-1.432	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.041	-0.015	15.227	-0.456	-0.456	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.033	0.024	14.373	-1.301	-1.301	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.035	-0.029	15.321	0.652	0.652	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.013	0.018	15.828	0.954	0.954	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.006	-0.018	16.833	-0.408	-0.408	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.061	-0.019	18.401	0.912	0.912	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.014	-0.017	19.884	-0.775	-0.775	0.000	0.000	0.000	0.000
78	A	78	GLY	-1	-0.955	-0.962	22.277	-11.819	-11.819	0.000	0.000	0.000	0.000

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