FMO DATABASE

FMODB ID: 7KLYK

Calculation Name: 5KRB-G-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5KRB

Chain ID: G

ChEMBL ID:

UniProt ID: Q64249

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	82
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-555680.695556
FMO2-HF: Nuclear repulsion	519659.527677
FMO2-HF: Total energy	-36021.167879
FMO2-MP2: Total energy	-36115.538001

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:74:THR)

Summations of interaction energy for fragment #1(A:74:THR)

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.
216.739	221.127	15.881	-9.761	-10.507	-0.086

Interaction energy analysis for fragmet #1(A:74:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.888

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	76	LEU	0	0.130	0.066	3.502	4.047	5.533	0.000	-0.490	-0.996	0.001
6	A	79	GLY	0	0.082	0.041	2.538	2.723	3.563	0.736	-0.633	-0.943	0.003
7	A	80	ASP	-1	-0.814	-0.892	1.852	-57.948	-59.205	8.240	-3.557	-3.426	-0.043
8	A	81	ARG	1	0.982	0.980	2.221	14.321	15.941	4.398	-3.222	-2.796	-0.033
9	A	82	ALA	0	-0.064	-0.033	2.011	5.641	6.565	2.479	-1.638	-1.765	-0.013
10	A	83	THR	0	-0.005	-0.022	3.679	-0.809	-0.546	0.002	-0.035	-0.230	0.000
17	A	90	ILE	0	0.024	0.025	3.321	-1.795	-1.283	0.026	-0.186	-0.351	-0.001
4	A	77	ILE	0	0.011	-0.007	5.521	5.157	5.157	0.000	0.000	0.000	0.000
5	A	78	CYS	0	-0.073	-0.070	6.329	3.494	3.494	0.000	0.000	0.000	0.000
11	A	84	GLY	0	0.059	0.035	6.164	3.377	3.377	0.000	0.000	0.000	0.000
12	A	85	LEU	0	-0.004	0.006	6.738	-4.436	-4.436	0.000	0.000	0.000	0.000
13	A	86	HIS	0	-0.020	-0.023	8.309	5.402	5.402	0.000	0.000	0.000	0.000
14	A	87	TYR	0	-0.009	-0.028	11.275	-0.400	-0.400	0.000	0.000	0.000	0.000
15	A	88	GLY	0	0.070	0.043	13.013	1.175	1.175	0.000	0.000	0.000	0.000
16	A	89	ILE	0	0.027	0.026	9.238	-1.054	-1.054	0.000	0.000	0.000	0.000
18	A	91	SER	0	0.033	-0.011	5.684	-2.133	-2.133	0.000	0.000	0.000	0.000
19	A	92	CYS	0	-0.047	-0.073	5.535	1.248	1.248	0.000	0.000	0.000	0.000
20	A	93	GLU	-1	-0.689	-0.841	7.035	-22.090	-22.090	0.000	0.000	0.000	0.000
21	A	94	GLY	0	-0.013	-0.003	10.063	2.344	2.344	0.000	0.000	0.000	0.000
22	A	95	CYS	0	-0.058	-0.047	8.482	3.225	3.225	0.000	0.000	0.000	0.000
23	A	96	LYS	1	0.911	0.980	10.886	24.936	24.936	0.000	0.000	0.000	0.000
24	A	97	GLY	0	0.030	0.009	12.613	1.746	1.746	0.000	0.000	0.000	0.000
25	A	98	PHE	0	-0.061	-0.039	14.355	1.317	1.317	0.000	0.000	0.000	0.000
26	A	99	PHE	0	0.060	0.034	14.895	1.255	1.255	0.000	0.000	0.000	0.000
27	A	100	LYS	1	0.962	0.988	16.607	15.658	15.658	0.000	0.000	0.000	0.000
28	A	101	ARG	1	0.972	0.989	16.592	17.861	17.861	0.000	0.000	0.000	0.000
29	A	102	SER	0	-0.013	-0.013	18.851	0.953	0.953	0.000	0.000	0.000	0.000
30	A	103	ILE	0	-0.036	-0.001	19.732	0.775	0.775	0.000	0.000	0.000	0.000
31	A	104	SER	0	0.009	-0.001	22.135	0.610	0.610	0.000	0.000	0.000	0.000
32	A	105	ASN	0	-0.025	-0.016	24.227	0.459	0.459	0.000	0.000	0.000	0.000
33	A	106	LYS	1	0.944	0.976	25.662	10.956	10.956	0.000	0.000	0.000	0.000
34	A	107	ARG	1	0.924	0.979	23.368	12.920	12.920	0.000	0.000	0.000	0.000
35	A	108	VAL	0	0.052	0.038	24.863	-0.351	-0.351	0.000	0.000	0.000	0.000
36	A	109	TYR	0	-0.057	-0.056	20.547	0.152	0.152	0.000	0.000	0.000	0.000
37	A	110	ARG	1	0.993	0.985	24.600	10.515	10.515	0.000	0.000	0.000	0.000
38	A	111	CYS	0	-0.086	-0.050	21.347	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	112	SER	0	-0.036	-0.027	23.833	0.320	0.320	0.000	0.000	0.000	0.000
40	A	113	ARG	1	0.955	0.951	20.716	13.584	13.584	0.000	0.000	0.000	0.000
41	A	114	ASP	-1	-0.823	-0.906	23.296	-11.541	-11.541	0.000	0.000	0.000	0.000
42	A	115	LYS	1	0.856	0.908	21.638	11.539	11.539	0.000	0.000	0.000	0.000
43	A	116	ASN	0	0.053	0.033	18.026	-1.121	-1.121	0.000	0.000	0.000	0.000
44	A	117	CYS	0	-0.054	-0.063	17.132	0.077	0.077	0.000	0.000	0.000	0.000
45	A	118	VAL	0	0.074	0.041	11.827	-0.866	-0.866	0.000	0.000	0.000	0.000
46	A	119	MET	0	-0.058	0.002	10.134	-0.272	-0.272	0.000	0.000	0.000	0.000
47	A	120	SER	0	0.078	0.023	7.902	-2.115	-2.115	0.000	0.000	0.000	0.000
48	A	121	ARG	1	0.951	0.967	7.484	28.897	28.897	0.000	0.000	0.000	0.000
49	A	122	LYS	1	0.979	0.975	9.049	21.749	21.749	0.000	0.000	0.000	0.000
50	A	123	GLN	0	0.020	0.026	11.864	0.679	0.679	0.000	0.000	0.000	0.000
51	A	124	ARG	1	0.832	0.873	8.044	30.321	30.321	0.000	0.000	0.000	0.000
52	A	125	ASN	0	-0.014	-0.020	12.863	-0.348	-0.348	0.000	0.000	0.000	0.000
53	A	126	ARG	1	0.986	1.004	16.206	16.615	16.615	0.000	0.000	0.000	0.000
54	A	127	CYS	-1	-0.741	-0.742	17.380	-13.762	-13.762	0.000	0.000	0.000	0.000
55	A	128	GLN	0	0.008	0.011	17.371	-0.446	-0.446	0.000	0.000	0.000	0.000
56	A	129	TYR	0	0.069	0.023	18.838	-0.400	-0.400	0.000	0.000	0.000	0.000
57	A	130	CYS	0	0.004	-0.043	16.592	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	131	ARG	1	0.880	0.946	11.392	21.450	21.450	0.000	0.000	0.000	0.000
59	A	132	LEU	0	0.012	0.005	14.698	-1.143	-1.143	0.000	0.000	0.000	0.000
60	A	133	LEU	0	0.043	0.024	17.080	-0.344	-0.344	0.000	0.000	0.000	0.000
61	A	134	LYS	1	0.900	0.959	8.560	26.951	26.951	0.000	0.000	0.000	0.000
62	A	135	CYS	0	-0.090	-0.059	12.801	-1.618	-1.618	0.000	0.000	0.000	0.000
63	A	136	LEU	0	-0.008	-0.004	13.868	-0.351	-0.351	0.000	0.000	0.000	0.000
64	A	137	GLN	0	0.016	0.009	14.065	-0.703	-0.703	0.000	0.000	0.000	0.000
65	A	138	MET	0	-0.074	-0.036	9.424	-1.146	-1.146	0.000	0.000	0.000	0.000
66	A	139	GLY	0	0.065	0.045	11.523	-1.190	-1.190	0.000	0.000	0.000	0.000
67	A	140	MET	0	-0.111	-0.046	10.481	0.437	0.437	0.000	0.000	0.000	0.000
68	A	141	ASN	0	0.060	0.027	14.782	1.837	1.837	0.000	0.000	0.000	0.000
69	A	142	ARG	1	0.963	0.954	18.002	13.470	13.470	0.000	0.000	0.000	0.000
70	A	143	LYS	1	0.997	0.997	20.743	13.030	13.030	0.000	0.000	0.000	0.000
71	A	144	ALA	0	0.017	0.026	17.516	0.056	0.056	0.000	0.000	0.000	0.000
72	A	145	ILE	0	-0.113	-0.061	18.756	-0.510	-0.510	0.000	0.000	0.000	0.000
73	A	146	ARG	1	0.854	0.918	21.245	14.201	14.201	0.000	0.000	0.000	0.000
74	A	147	GLU	-1	-0.923	-0.974	24.333	-11.963	-11.963	0.000	0.000	0.000	0.000
75	A	148	ASP	-1	-0.854	-0.916	26.797	-11.445	-11.445	0.000	0.000	0.000	0.000
76	A	149	GLY	0	-0.047	-0.017	25.614	0.186	0.186	0.000	0.000	0.000	0.000
77	A	150	MET	0	-0.003	0.005	25.639	-0.181	-0.181	0.000	0.000	0.000	0.000
78	A	151	PRO	0	-0.021	-0.008	22.333	-0.711	-0.711	0.000	0.000	0.000	0.000
79	A	152	GLY	0	-0.007	-0.003	20.479	0.294	0.294	0.000	0.000	0.000	0.000
80	A	153	GLY	0	0.064	0.037	21.496	0.067	0.067	0.000	0.000	0.000	0.000
81	A	154	ARG	1	0.843	0.902	16.991	15.890	15.890	0.000	0.000	0.000	0.000
82	A	155	ASN	-1	-0.838	-0.889	18.463	-13.790	-13.790	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:THR)