FMO DATABASE

FMODB ID: KZ363

Calculation Name: 5T51-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5T51

Chain ID: B

ChEMBL ID:

UniProt ID: Q6CLK3

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-583248.171175
FMO2-HF: Nuclear repulsion	545466.593054
FMO2-HF: Total energy	-37781.57812
FMO2-MP2: Total energy	-37891.696161

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(B:13:GLU)

Summations of interaction energy for fragment #1(B:13:GLU)

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.
3.137	6.692	0.201	-1.642	-2.114	-0.002

Interaction energy analysis for fragmet #1(B:13:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.018

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	B	15	ILE	0	-0.064	-0.044	3.301	-5.726	-3.263	0.027	-1.222	-1.268	0.002
83	B	95	ASP	-1	-0.886	-0.928	4.298	0.598	0.801	-0.001	-0.025	-0.177	0.000
86	B	98	ASN	0	-0.030	-0.026	3.020	-0.708	0.181	0.175	-0.395	-0.669	-0.004
4	B	16	ARG	1	0.874	0.914	5.439	5.099	5.099	0.000	0.000	0.000	0.000
5	B	17	PHE	0	0.078	0.051	8.930	0.120	0.120	0.000	0.000	0.000	0.000
6	B	18	GLN	0	0.022	0.012	5.041	0.811	0.811	0.000	0.000	0.000	0.000
7	B	19	ARG	1	0.918	0.954	8.653	4.173	4.173	0.000	0.000	0.000	0.000
8	B	20	LEU	0	0.022	0.024	11.264	0.201	0.201	0.000	0.000	0.000	0.000
9	B	21	VAL	0	0.070	0.036	13.105	0.082	0.082	0.000	0.000	0.000	0.000
10	B	22	GLN	0	-0.003	-0.002	12.239	0.109	0.109	0.000	0.000	0.000	0.000
11	B	23	VAL	0	-0.050	-0.030	14.902	0.080	0.080	0.000	0.000	0.000	0.000
12	B	24	CYS	0	-0.030	0.004	17.170	0.106	0.106	0.000	0.000	0.000	0.000
13	B	25	ASN	0	0.030	0.016	18.082	0.120	0.120	0.000	0.000	0.000	0.000
14	B	26	LYS	1	0.849	0.905	18.798	0.672	0.672	0.000	0.000	0.000	0.000
15	B	27	ALA	0	0.002	-0.007	20.606	0.037	0.037	0.000	0.000	0.000	0.000
16	B	28	LEU	0	0.002	0.017	22.082	0.038	0.038	0.000	0.000	0.000	0.000
17	B	29	GLU	-1	-0.850	-0.930	23.447	-0.181	-0.181	0.000	0.000	0.000	0.000
18	B	30	GLU	-1	-0.856	-0.928	24.305	-0.450	-0.450	0.000	0.000	0.000	0.000
19	B	31	SER	0	-0.080	-0.038	26.787	0.019	0.019	0.000	0.000	0.000	0.000
20	B	32	ILE	0	-0.008	0.007	28.415	0.023	0.023	0.000	0.000	0.000	0.000
21	B	33	ARG	1	0.916	0.971	27.767	0.377	0.377	0.000	0.000	0.000	0.000
22	B	34	LYS	1	0.893	0.931	31.414	0.279	0.279	0.000	0.000	0.000	0.000
23	B	35	LEU	0	-0.031	-0.003	34.069	0.013	0.013	0.000	0.000	0.000	0.000
24	B	36	GLN	0	0.030	0.007	28.348	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	37	SER	0	-0.040	-0.013	34.240	0.001	0.001	0.000	0.000	0.000	0.000
26	B	38	TRP	0	0.077	0.029	36.778	0.004	0.004	0.000	0.000	0.000	0.000
27	B	39	GLU	-1	-0.910	-0.956	39.994	-0.161	-0.161	0.000	0.000	0.000	0.000
28	B	40	LYS	1	0.903	0.951	38.485	0.186	0.186	0.000	0.000	0.000	0.000
29	B	41	ILE	0	0.033	0.024	38.524	0.005	0.005	0.000	0.000	0.000	0.000
30	B	42	HIS	0	-0.015	-0.005	42.356	0.013	0.013	0.000	0.000	0.000	0.000
31	B	43	GLU	-1	-0.917	-0.974	44.777	-0.107	-0.107	0.000	0.000	0.000	0.000
32	B	44	CYS	0	-0.099	-0.040	42.988	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	45	PHE	0	-0.036	-0.015	43.392	0.007	0.007	0.000	0.000	0.000	0.000
34	B	46	PRO	0	0.083	0.055	48.279	0.007	0.007	0.000	0.000	0.000	0.000
35	B	47	ASN	0	-0.022	-0.033	50.547	0.001	0.001	0.000	0.000	0.000	0.000
36	B	48	TYR	0	0.021	0.029	48.531	0.005	0.005	0.000	0.000	0.000	0.000
37	B	49	GLY	0	0.053	0.038	49.105	0.005	0.005	0.000	0.000	0.000	0.000
38	B	50	GLN	0	-0.028	-0.013	49.761	0.004	0.004	0.000	0.000	0.000	0.000
39	B	51	THR	0	-0.091	-0.044	52.434	0.006	0.006	0.000	0.000	0.000	0.000
40	B	52	ARG	1	0.970	0.968	51.878	0.029	0.029	0.000	0.000	0.000	0.000
41	B	53	GLU	-1	-0.904	-0.953	51.156	-0.016	-0.016	0.000	0.000	0.000	0.000
42	B	54	GLY	0	0.022	0.012	49.738	0.002	0.002	0.000	0.000	0.000	0.000
43	B	55	ILE	0	-0.015	-0.011	46.349	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	56	GLU	-1	-0.886	-0.941	45.655	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	57	ASN	0	-0.009	-0.019	45.088	0.006	0.006	0.000	0.000	0.000	0.000
46	B	58	LEU	0	-0.032	-0.011	43.953	0.000	0.000	0.000	0.000	0.000	0.000
47	B	59	THR	0	-0.018	-0.003	41.326	-0.008	-0.008	0.000	0.000	0.000	0.000
48	B	60	VAL	0	0.038	0.017	40.127	0.001	0.001	0.000	0.000	0.000	0.000
49	B	61	CYS	0	-0.038	-0.015	40.003	0.003	0.003	0.000	0.000	0.000	0.000
50	B	62	GLN	0	0.032	0.010	37.178	-0.009	-0.009	0.000	0.000	0.000	0.000
51	B	63	GLN	0	0.006	0.008	35.623	0.006	0.006	0.000	0.000	0.000	0.000
52	B	64	GLN	0	0.011	0.007	35.114	0.018	0.018	0.000	0.000	0.000	0.000
53	B	65	VAL	0	0.024	0.014	35.082	0.008	0.008	0.000	0.000	0.000	0.000
54	B	66	ILE	0	0.029	0.015	30.545	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	67	LYS	1	0.894	0.960	30.826	-0.048	-0.048	0.000	0.000	0.000	0.000
56	B	68	LEU	0	-0.024	-0.010	31.098	0.017	0.017	0.000	0.000	0.000	0.000
57	B	69	TRP	0	0.025	0.009	27.202	0.021	0.021	0.000	0.000	0.000	0.000
58	B	70	SER	0	-0.010	-0.007	26.911	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	71	ASN	0	-0.058	-0.039	26.423	0.016	0.016	0.000	0.000	0.000	0.000
60	B	72	LEU	0	0.018	0.013	27.518	0.028	0.028	0.000	0.000	0.000	0.000
61	B	73	SER	0	-0.017	-0.020	25.234	0.013	0.013	0.000	0.000	0.000	0.000
62	B	74	ARG	1	0.920	0.956	22.334	-0.107	-0.107	0.000	0.000	0.000	0.000
63	B	75	VAL	0	0.026	0.020	22.582	0.029	0.029	0.000	0.000	0.000	0.000
64	B	76	GLU	-1	-0.902	-0.958	24.207	0.103	0.103	0.000	0.000	0.000	0.000
65	B	77	PHE	0	-0.055	-0.034	20.523	-0.029	-0.029	0.000	0.000	0.000	0.000
66	B	78	ASP	-1	-0.877	-0.944	18.257	0.358	0.358	0.000	0.000	0.000	0.000
67	B	79	ALA	0	-0.033	-0.004	20.116	0.070	0.070	0.000	0.000	0.000	0.000
68	B	80	ILE	0	0.025	0.016	21.374	0.023	0.023	0.000	0.000	0.000	0.000
69	B	81	PHE	0	-0.047	-0.057	16.540	-0.056	-0.056	0.000	0.000	0.000	0.000
70	B	82	HIS	0	0.015	0.003	16.172	0.083	0.083	0.000	0.000	0.000	0.000
71	B	83	GLU	-1	-0.948	-0.970	18.954	0.182	0.182	0.000	0.000	0.000	0.000
72	B	84	ARG	1	0.888	0.941	19.673	-0.017	-0.017	0.000	0.000	0.000	0.000
73	B	85	SER	0	-0.007	0.001	15.773	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	86	ILE	0	-0.019	-0.001	14.732	0.029	0.029	0.000	0.000	0.000	0.000
75	B	87	GLU	-1	-0.903	-0.957	9.684	1.879	1.879	0.000	0.000	0.000	0.000
76	B	88	GLU	-1	-0.802	-0.883	10.174	1.040	1.040	0.000	0.000	0.000	0.000
77	B	89	LYS	1	0.839	0.903	10.518	-0.511	-0.511	0.000	0.000	0.000	0.000
78	B	90	LEU	0	-0.033	-0.020	10.544	-0.368	-0.368	0.000	0.000	0.000	0.000
79	B	91	ASN	0	0.024	0.014	6.397	-1.492	-1.492	0.000	0.000	0.000	0.000
80	B	92	GLN	0	0.036	0.012	6.470	-0.768	-0.768	0.000	0.000	0.000	0.000
81	B	93	LEU	0	-0.029	-0.005	8.995	-0.311	-0.311	0.000	0.000	0.000	0.000
82	B	94	ASP	-1	-0.735	-0.861	4.915	-5.740	-5.740	0.000	0.000	0.000	0.000
84	B	96	LEU	0	-0.071	-0.030	6.180	-0.055	-0.055	0.000	0.000	0.000	0.000
85	B	97	ILE	0	-0.034	-0.027	8.222	0.021	0.021	0.000	0.000	0.000	0.000
87	B	99	LYS	1	0.964	0.987	6.396	0.428	0.428	0.000	0.000	0.000	0.000
88	B	100	ALA	0	-0.031	-0.015	8.981	0.210	0.210	0.000	0.000	0.000	0.000
89	B	101	ARG	1	0.854	0.929	8.665	3.207	3.207	0.000	0.000	0.000	0.000
90	B	102	SER	-1	-0.933	-0.939	8.893	-0.984	-0.984	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:GLU)