FMO DATABASE

FMODB ID: L6M39

Calculation Name: 2KP6-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KP6

Chain ID: A

ChEMBL ID:

UniProt ID: Q7P1H6

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-486628.08428
FMO2-HF: Nuclear repulsion	456541.383323
FMO2-HF: Total energy	-30086.700957
FMO2-MP2: Total energy	-30174.998434

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.
-270.417	-268.805	33.757	-17.72	-17.65	-0.19

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 : 0.709 / q_NPA : 0.842

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	THR	0	0.042	0.006	3.836	0.470	2.206	-0.023	-0.920	-0.793	0.001
5	A	5	ASN	0	-0.029	-0.001	1.819	-21.150	-23.895	11.402	-5.140	-3.517	-0.057
6	A	6	HIS	0	0.059	0.011	5.149	3.793	3.837	-0.001	-0.004	-0.038	0.000
65	A	65	GLU	-1	-0.800	-0.917	2.077	-134.400	-130.036	12.822	-8.775	-8.411	-0.111
66	A	66	ALA	0	-0.055	-0.023	4.436	-6.362	-6.242	-0.001	-0.019	-0.100	0.000
68	A	68	ASP	-1	-0.885	-0.949	2.605	-62.996	-59.199	0.919	-2.228	-2.488	-0.030
69	A	69	GLY	0	0.021	0.000	1.935	-2.381	-3.786	8.251	-5.438	-1.409	0.012
70	A	70	LEU	0	-0.045	-0.003	2.521	10.224	5.271	0.180	4.967	-0.195	-0.004
72	A	72	VAL	0	-0.007	0.005	2.620	4.628	5.282	0.208	-0.163	-0.699	-0.001
4	A	4	SER	0	-0.055	-0.013	5.825	6.927	6.927	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.018	0.009	5.980	3.330	3.330	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.023	0.020	5.438	3.412	3.412	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.004	0.003	8.738	2.895	2.895	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.001	0.002	11.561	1.959	1.959	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.008	-0.004	9.442	1.767	1.767	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.025	0.002	10.253	1.395	1.395	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.897	0.939	14.231	18.162	18.162	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.096	-0.036	14.273	1.307	1.307	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.023	-0.016	13.260	1.017	1.017	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.041	0.000	17.441	0.797	0.797	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.078	-0.043	15.999	0.512	0.512	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.920	-0.974	17.649	-15.397	-15.397	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.876	-0.931	14.490	-18.788	-18.788	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.864	-0.920	14.233	-19.278	-19.278	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.062	0.026	11.729	-0.459	-0.459	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.043	-0.031	13.212	-0.757	-0.757	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.013	-0.015	15.952	0.528	0.528	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.018	0.018	10.164	-0.104	-0.104	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.922	0.956	11.829	18.879	18.879	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.015	-0.003	12.934	0.461	0.461	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.030	-0.022	15.279	1.029	1.029	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.004	-0.007	9.822	0.595	0.595	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.922	-0.944	13.931	-17.391	-17.391	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.027	-0.011	15.854	1.076	1.076	0.000	0.000	0.000	0.000
31	A	31	HIS	1	0.769	0.881	16.958	16.967	16.967	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.120	0.071	14.539	-0.862	-0.862	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.030	-0.017	12.835	1.064	1.064	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.009	0.001	14.727	-0.287	-0.287	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.061	0.024	13.274	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.844	0.920	14.266	15.476	15.476	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.030	-0.005	15.509	0.708	0.708	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.059	0.040	12.293	-0.988	-0.988	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.034	0.008	8.930	1.382	1.382	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.002	-0.002	12.201	0.936	0.936	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.944	-0.974	15.062	-14.616	-14.616	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.008	0.008	15.151	0.864	0.864	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.043	-0.032	17.254	0.171	0.171	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.033	-0.012	16.208	0.769	0.769	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.031	0.020	12.794	0.334	0.334	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.024	-0.003	18.942	0.495	0.495	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.015	-0.001	20.781	-0.509	-0.509	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.014	-0.008	21.775	-0.239	-0.239	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.064	0.039	17.904	0.169	0.169	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.019	0.023	17.009	-1.018	-1.018	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.003	-0.007	17.155	-0.721	-0.721	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.033	-0.013	16.306	-0.156	-0.156	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.018	0.000	11.812	-0.872	-0.872	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.818	0.885	13.461	14.610	14.610	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.038	-0.018	14.767	0.056	0.056	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.014	0.000	10.905	0.265	0.265	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.032	-0.014	8.980	-1.980	-1.980	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.863	-0.905	11.604	-16.182	-16.182	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.097	-0.056	13.439	1.269	1.269	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.887	-0.903	8.563	-29.850	-29.850	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.030	0.006	10.671	2.016	2.016	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.869	-0.948	10.831	-23.514	-23.514	0.000	0.000	0.000	0.000
63	A	63	TRP	0	-0.041	-0.036	10.432	-2.811	-2.811	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.030	-0.014	7.208	-3.047	-3.047	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.025	0.011	6.956	0.698	0.698	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.004	-0.012	6.238	4.140	4.140	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.024	-0.014	5.497	4.211	4.211	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.016	-0.004	7.876	3.188	3.188	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.059	-0.024	9.512	4.037	4.037	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.097	-0.050	7.865	2.699	2.699	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.023	0.024	10.124	-1.279	-1.279	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.972	-0.986	12.306	-18.520	-18.520	0.000	0.000	0.000	0.000
79	A	79	ALA	-1	-1.004	-0.993	15.901	-15.151	-15.151	0.000	0.000	0.000	0.000

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