FMO DATABASE

FMODB ID: Q47GY

Calculation Name: 2KKM-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KKM

Chain ID: A

ChEMBL ID:

UniProt ID: Q08687

Base Structure: SolutionNMR

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	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1249823.283694
FMO2-HF: Nuclear repulsion	1191610.561995
FMO2-HF: Total energy	-58212.721699
FMO2-MP2: Total energy	-58383.041101

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.
26.637	29.145	0.028	-1.294	-1.241	-0.006

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 : 0.863 / q_NPA : 0.918

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	GLU	-1	-0.908	-0.941	3.171	-54.730	-52.222	0.028	-1.294	-1.241	-0.006
4	A	4	ASP	-1	-0.849	-0.922	6.000	-23.598	-23.598	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.947	0.965	9.428	20.786	20.786	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.081	-0.037	12.787	1.773	1.773	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.066	0.037	11.791	-1.586	-1.586	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.019	0.002	11.973	1.587	1.587	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.955	0.984	13.664	17.390	17.390	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.920	0.949	15.258	18.513	18.513	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.859	0.922	19.849	12.599	12.599	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.033	0.013	23.281	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.006	0.014	26.528	0.269	0.269	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.014	-0.005	26.523	-0.214	-0.214	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.851	-0.906	24.794	-11.983	-11.983	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.955	0.985	27.360	9.463	9.463	0.000	0.000	0.000	0.000
17	A	17	ARG	1	1.005	0.993	24.724	11.638	11.638	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.045	0.004	27.455	0.321	0.321	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.032	-0.023	29.963	0.227	0.227	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.797	-0.887	32.216	-9.193	-9.193	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.028	-0.013	31.106	0.228	0.228	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.018	-0.014	32.457	0.198	0.198	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.809	0.920	34.454	8.847	8.847	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.039	0.014	37.418	0.240	0.240	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.862	0.941	35.602	8.707	8.707	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.033	-0.017	37.963	0.099	0.099	0.000	0.000	0.000	0.000
27	A	27	MET	0	0.033	0.011	39.432	0.163	0.163	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.052	-0.039	39.929	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.887	-0.950	39.911	-7.952	-7.952	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.000	0.023	42.036	0.139	0.139	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.002	0.005	44.796	0.166	0.166	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.050	-0.044	43.104	0.253	0.253	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.001	0.005	44.243	0.029	0.029	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.910	-0.976	46.342	-6.382	-6.382	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.067	-0.029	45.102	0.086	0.086	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.026	-0.012	47.626	0.107	0.107	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.948	1.015	49.401	6.242	6.242	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.051	-0.033	50.885	0.095	0.095	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.044	-0.020	52.452	0.172	0.172	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.024	-0.001	52.352	-0.110	-0.110	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.052	-0.015	52.495	-0.092	-0.092	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.001	0.008	48.189	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.724	-0.865	51.968	-5.980	-5.980	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.004	0.003	50.713	-0.149	-0.149	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.017	0.007	50.358	-0.120	-0.120	0.000	0.000	0.000	0.000
46	A	46	HIS	1	0.817	0.864	49.505	6.173	6.173	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.008	0.005	45.884	-0.198	-0.198	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.888	0.945	45.083	6.769	6.769	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.874	-0.906	45.256	-6.739	-6.739	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.020	0.012	43.316	-0.215	-0.215	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.000	-0.003	40.641	-0.269	-0.269	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.055	-0.045	40.317	-0.154	-0.154	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.016	-0.025	40.106	-0.191	-0.191	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.113	-0.043	33.939	-0.264	-0.264	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.007	0.005	35.718	-0.285	-0.285	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.876	-0.923	35.384	-7.976	-7.976	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.984	1.000	32.853	9.223	9.223	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.773	-0.885	31.938	-9.452	-9.452	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.764	-0.872	33.070	-8.634	-8.634	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.011	-0.004	35.158	0.115	0.115	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.965	-0.979	28.179	-11.293	-11.293	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.032	-0.021	30.800	-0.241	-0.241	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.912	-0.952	32.393	-8.563	-8.563	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.820	-0.911	30.487	-10.444	-10.444	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.066	-0.035	27.575	-0.236	-0.236	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.849	0.929	31.162	8.591	8.591	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.973	1.000	34.020	9.349	9.349	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.861	0.918	27.642	11.081	11.081	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.923	0.959	31.403	8.378	8.378	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.937	0.959	33.125	8.199	8.199	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.062	-0.024	30.569	0.138	0.138	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.014	-0.010	30.840	-0.205	-0.205	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.955	0.983	24.767	11.362	11.362	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.064	0.044	28.772	-0.152	-0.152	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.001	-0.007	25.345	-0.265	-0.265	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.016	-0.001	27.067	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.009	0.017	23.634	-0.179	-0.179	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.995	0.982	17.905	15.624	15.624	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.010	0.008	25.793	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.028	0.021	29.198	0.296	0.296	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.004	-0.004	23.795	0.111	0.111	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.026	-0.005	28.056	0.019	0.019	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.036	0.016	29.274	0.070	0.070	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.019	-0.022	29.386	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.847	0.907	27.460	10.818	10.818	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.804	0.874	30.919	8.977	8.977	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.942	-0.958	34.463	-8.409	-8.409	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.001	-0.006	29.834	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.763	-0.858	32.107	-9.676	-9.676	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.017	0.004	35.411	0.238	0.238	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.924	0.968	36.688	8.772	8.772	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.962	-0.987	34.743	-8.913	-8.913	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.027	-0.010	38.254	0.187	0.187	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.953	0.978	40.851	7.387	7.387	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.039	-0.008	40.496	0.187	0.187	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.041	0.012	42.606	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.013	0.000	36.286	-0.132	-0.132	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.008	0.012	37.944	0.161	0.161	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.023	-0.018	40.207	-0.229	-0.229	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.023	0.005	42.183	0.122	0.122	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.739	-0.876	45.368	-6.372	-6.372	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.015	-0.004	46.049	0.080	0.080	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.020	-0.014	49.302	0.070	0.070	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.822	-0.886	51.576	-5.916	-5.916	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.062	0.009	51.683	-0.123	-0.123	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.864	0.929	52.195	5.809	5.809	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.023	-0.013	46.684	-0.240	-0.240	0.000	0.000	0.000	0.000
108	A	108	MET	0	0.034	0.029	47.405	-0.200	-0.200	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.891	-0.931	48.103	-6.276	-6.276	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.038	-0.035	45.760	-0.109	-0.109	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.019	-0.005	43.177	-0.194	-0.194	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.885	0.937	43.411	6.300	6.300	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.004	0.006	44.389	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	114	TRP	0	0.034	0.019	34.441	-0.216	-0.216	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.010	-0.002	39.192	-0.163	-0.163	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.009	0.005	35.097	-0.180	-0.180	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.054	-0.017	34.694	-0.172	-0.172	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.040	-0.006	29.674	0.179	0.179	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.007	0.001	35.510	0.051	0.051	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.033	0.027	38.633	0.102	0.102	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.002	-0.001	35.320	0.134	0.134	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.070	-0.032	39.730	0.122	0.122	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.028	-0.019	41.794	0.156	0.156	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.004	0.015	41.281	0.142	0.142	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.900	0.944	44.993	6.098	6.098	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.044	-0.030	40.544	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.015	0.010	44.696	0.059	0.059	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.855	0.937	39.346	7.610	7.610	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.014	0.025	44.289	0.163	0.163	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.021	0.005	44.490	-0.282	-0.282	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.779	-0.883	45.959	-6.396	-6.396	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.802	0.879	47.524	6.306	6.306	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.060	0.030	48.998	0.087	0.087	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.911	-0.933	49.788	-5.931	-5.931	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.002	-0.012	49.130	-0.156	-0.156	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.033	-0.021	45.790	0.053	0.053	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.007	-0.014	48.422	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.030	-0.019	48.324	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.013	0.020	49.048	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.119	-0.086	51.642	-0.118	-0.118	0.000	0.000	0.000	0.000
141	A	141	GLU	-2	-1.857	-1.898	55.029	-10.778	-10.778	0.000	0.000	0.000	0.000

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