FMO DATABASE

FMODB ID: NL71Q

Calculation Name: 3CTO-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CTO

Chain ID: B

ChEMBL ID:

UniProt ID: P9WF25

Base Structure: X-ray

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	83
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-443016.967218
FMO2-HF: Nuclear repulsion	410154.494965
FMO2-HF: Total energy	-32862.472253
FMO2-MP2: Total energy	-32958.333361

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.
-45.148	-38.228	4.424	-5.091	-6.254	-0.045

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 : 0.826 / q_NPA : 0.909

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	0.021	0.009	3.313	0.924	2.660	0.026	-0.827	-0.936	-0.003
25	A	25	VAL	0	0.024	0.027	3.973	-6.593	-6.471	-0.001	-0.030	-0.091	0.000
26	A	26	ARG	1	0.942	0.965	2.306	43.811	44.779	1.038	-0.647	-1.358	-0.001
27	A	27	ILE	0	-0.022	-0.016	2.524	-24.262	-20.840	3.355	-3.320	-3.457	-0.039
28	A	28	THR	0	-0.004	0.002	3.590	-1.354	-0.667	0.007	-0.265	-0.430	-0.002
29	A	29	SER	0	-0.088	-0.086	4.891	2.699	2.684	-0.001	-0.002	0.018	0.000
4	A	4	ALA	0	0.065	0.014	5.933	1.616	1.616	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.045	-0.022	8.347	1.894	1.894	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.918	-0.952	7.927	-36.842	-36.842	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	-0.003	7.309	1.574	1.574	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.949	0.976	9.281	20.302	20.302	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.001	0.004	12.767	1.342	1.342	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.932	0.958	10.389	24.703	24.703	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.037	0.034	12.167	-0.277	-0.277	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.024	0.006	13.175	-0.200	-0.200	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.039	0.009	13.012	-0.198	-0.198	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.032	-0.005	7.667	-1.073	-1.073	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.012	0.011	11.131	-0.301	-0.301	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.885	-0.932	13.927	-16.829	-16.829	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.017	0.008	8.524	-1.798	-1.798	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	0.004	9.866	0.667	0.667	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.031	-0.039	12.073	1.119	1.119	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.079	-0.040	15.148	1.500	1.500	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.903	-0.975	11.336	-25.789	-25.789	0.000	0.000	0.000	0.000
22	A	22	HIS	1	0.862	0.949	13.861	18.188	18.188	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.021	-0.003	9.094	-1.357	-1.357	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.017	-0.012	8.266	-1.961	-1.961	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.958	0.958	8.445	27.824	27.824	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.012	0.009	11.806	1.451	1.451	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.026	0.033	11.025	1.156	1.156	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.842	-0.914	6.498	-37.755	-37.755	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.001	0.000	6.742	3.037	3.037	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.036	-0.035	6.265	-6.349	-6.349	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.005	0.018	7.480	3.266	3.266	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.018	-0.019	8.775	-2.791	-2.791	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.005	-0.007	11.523	1.195	1.195	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.036	0.005	14.866	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.857	-0.924	17.987	-14.194	-14.194	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.873	-0.924	14.090	-19.812	-19.812	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.067	-0.036	15.911	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.855	-0.931	17.764	-13.654	-13.654	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.003	0.008	20.831	0.646	0.646	0.000	0.000	0.000	0.000
45	A	45	TRP	0	-0.051	-0.012	13.764	0.051	0.051	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.006	-0.010	20.576	0.234	0.234	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.861	-0.940	22.453	-10.454	-10.454	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.041	-0.039	23.825	0.638	0.638	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.026	-0.025	22.598	0.441	0.441	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.074	-0.015	25.537	0.483	0.483	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.015	-0.002	28.065	0.508	0.508	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.016	-0.015	26.784	0.422	0.422	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.909	0.975	28.699	10.409	10.409	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.018	0.022	31.732	0.210	0.210	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.043	0.011	32.828	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.946	-0.968	33.896	-8.274	-8.274	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.005	-0.022	33.094	0.345	0.345	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.030	0.029	31.245	-0.175	-0.175	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.848	0.914	32.179	8.064	8.064	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.882	0.931	35.355	8.382	8.382	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.038	0.033	27.518	0.097	0.097	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.000	-0.001	28.418	-0.143	-0.143	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.826	-0.914	32.712	-8.096	-8.096	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.063	-0.024	33.044	0.209	0.209	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.078	0.034	28.877	0.063	0.063	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.040	-0.022	31.914	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.930	0.965	34.836	8.561	8.561	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.899	-0.948	31.843	-9.590	-9.590	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.865	0.933	27.983	10.873	10.873	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.022	0.006	33.818	0.091	0.091	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.040	0.026	37.097	0.160	0.160	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.028	-0.005	38.080	0.046	0.046	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.024	0.013	41.064	0.200	0.200	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.020	0.018	41.481	0.205	0.205	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.012	0.010	42.426	0.142	0.142	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.023	-0.017	44.256	0.163	0.163	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.993	0.998	46.781	6.687	6.687	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.070	-0.047	45.983	0.118	0.118	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.042	-0.020	48.008	0.112	0.112	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.935	-0.981	50.422	-6.186	-6.186	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.944	-0.980	51.871	-5.848	-5.848	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.124	-0.046	51.792	0.065	0.065	0.000	0.000	0.000	0.000
83	A	83	ARG	0	-0.016	0.010	54.370	0.334	0.334	0.000	0.000	0.000	0.000

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