FMO DATABASE

FMODB ID: 7Z37K

Calculation Name: 2KZB-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KZB

Chain ID: A

ChEMBL ID:

UniProt ID: P35193

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	114
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-921120.936349
FMO2-HF: Nuclear repulsion	875464.930475
FMO2-HF: Total energy	-45656.005874
FMO2-MP2: Total energy	-45788.596291

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:254:VAL)

Summations of interaction energy for fragment #1(A:254:VAL)

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.
-183.012	-176.773	16.351	-12.685	-9.906	-0.148

Interaction energy analysis for fragmet #1(A:254:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.729 / q_NPA : 0.852

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	256	PRO	0	0.039	0.025	2.596	-7.502	-4.620	0.798	-1.656	-2.023	-0.016
4	A	257	PRO	0	0.036	0.011	4.840	3.870	3.994	-0.001	-0.006	-0.117	0.000
113	A	366	ALA	0	-0.075	-0.038	4.784	-1.034	-1.017	-0.001	-0.006	-0.011	0.000
114	A	367	GLU	-2	-1.774	-1.849	1.770	-185.110	-181.894	15.555	-11.017	-7.755	-0.132
5	A	258	ASN	0	-0.074	-0.054	6.546	1.167	1.167	0.000	0.000	0.000	0.000
6	A	259	GLU	-1	-0.820	-0.880	7.816	-30.417	-30.417	0.000	0.000	0.000	0.000
7	A	260	ARG	1	0.857	0.933	9.800	20.196	20.196	0.000	0.000	0.000	0.000
8	A	261	SER	0	-0.025	-0.015	12.823	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	262	LEU	0	0.002	0.018	14.915	0.537	0.537	0.000	0.000	0.000	0.000
10	A	263	GLN	0	0.002	-0.019	18.555	-0.270	-0.270	0.000	0.000	0.000	0.000
11	A	264	ILE	0	0.025	0.016	20.723	0.419	0.419	0.000	0.000	0.000	0.000
12	A	265	THR	0	-0.002	-0.004	24.166	-0.244	-0.244	0.000	0.000	0.000	0.000
13	A	266	MET	0	-0.044	-0.001	26.786	0.085	0.085	0.000	0.000	0.000	0.000
14	A	267	ASN	0	-0.001	-0.007	29.828	-0.181	-0.181	0.000	0.000	0.000	0.000
15	A	268	GLN	0	0.011	-0.009	33.369	-0.079	-0.079	0.000	0.000	0.000	0.000
16	A	269	ARG	1	0.854	0.933	36.200	7.355	7.355	0.000	0.000	0.000	0.000
17	A	270	ASP	-1	-0.862	-0.942	39.860	-6.814	-6.814	0.000	0.000	0.000	0.000
18	A	271	ASN	0	0.033	0.007	42.813	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	272	SER	0	-0.035	-0.031	39.723	0.073	0.073	0.000	0.000	0.000	0.000
20	A	273	LEU	0	-0.032	0.012	32.469	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	274	TYR	0	-0.025	0.002	34.387	0.183	0.183	0.000	0.000	0.000	0.000
22	A	275	PHE	0	0.041	0.006	29.569	-0.176	-0.176	0.000	0.000	0.000	0.000
23	A	276	GLN	0	0.011	0.004	28.414	0.061	0.061	0.000	0.000	0.000	0.000
24	A	277	LEU	0	-0.007	0.006	24.142	-0.392	-0.392	0.000	0.000	0.000	0.000
25	A	278	PHE	0	0.024	0.005	21.053	0.242	0.242	0.000	0.000	0.000	0.000
26	A	279	ASN	0	0.040	0.046	21.184	-1.402	-1.402	0.000	0.000	0.000	0.000
27	A	280	ASN	0	-0.022	-0.009	15.880	0.094	0.094	0.000	0.000	0.000	0.000
28	A	281	THR	0	0.004	-0.030	16.668	-0.982	-0.982	0.000	0.000	0.000	0.000
29	A	282	ASN	0	-0.068	-0.061	14.433	-0.530	-0.530	0.000	0.000	0.000	0.000
30	A	283	SER	0	0.041	0.029	17.373	-0.126	-0.126	0.000	0.000	0.000	0.000
31	A	284	VAL	0	-0.010	-0.017	19.544	0.541	0.541	0.000	0.000	0.000	0.000
32	A	285	LEU	0	-0.040	-0.003	21.237	-0.624	-0.624	0.000	0.000	0.000	0.000
33	A	286	ALA	0	0.081	0.041	24.433	0.420	0.420	0.000	0.000	0.000	0.000
34	A	287	GLY	0	0.094	0.045	27.171	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	288	ASN	0	-0.065	-0.041	30.613	0.045	0.045	0.000	0.000	0.000	0.000
36	A	289	CYS	0	-0.059	0.002	27.914	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	290	LYS	1	0.884	0.941	29.310	10.336	10.336	0.000	0.000	0.000	0.000
38	A	291	LEU	0	-0.014	-0.003	27.654	-0.478	-0.478	0.000	0.000	0.000	0.000
39	A	292	LYS	1	0.836	0.905	28.362	10.915	10.915	0.000	0.000	0.000	0.000
40	A	293	PHE	0	0.035	0.014	28.269	-0.375	-0.375	0.000	0.000	0.000	0.000
41	A	294	THR	0	0.014	0.003	29.001	0.320	0.320	0.000	0.000	0.000	0.000
42	A	295	ASP	-1	-0.732	-0.844	30.122	-9.010	-9.010	0.000	0.000	0.000	0.000
43	A	296	ALA	0	-0.010	-0.002	29.568	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	297	GLY	0	0.047	0.005	28.505	-0.439	-0.439	0.000	0.000	0.000	0.000
45	A	298	ASP	-1	-0.945	-0.961	29.821	-9.826	-9.826	0.000	0.000	0.000	0.000
46	A	299	LYS	1	0.818	0.906	32.548	8.983	8.983	0.000	0.000	0.000	0.000
47	A	300	PRO	0	-0.015	0.022	32.132	0.197	0.197	0.000	0.000	0.000	0.000
48	A	301	THR	0	0.052	0.029	34.956	0.237	0.237	0.000	0.000	0.000	0.000
49	A	302	THR	0	-0.062	-0.036	35.785	-0.203	-0.203	0.000	0.000	0.000	0.000
50	A	303	GLN	0	-0.013	-0.011	33.191	0.227	0.227	0.000	0.000	0.000	0.000
51	A	304	ILE	0	-0.027	-0.011	33.420	-0.349	-0.349	0.000	0.000	0.000	0.000
52	A	305	ILE	0	-0.029	-0.006	32.729	0.322	0.322	0.000	0.000	0.000	0.000
53	A	306	ASP	-1	-0.894	-0.951	33.065	-8.959	-8.959	0.000	0.000	0.000	0.000
54	A	307	MET	0	-0.065	-0.030	27.852	-0.219	-0.219	0.000	0.000	0.000	0.000
55	A	308	GLY	0	0.048	0.043	32.357	0.031	0.031	0.000	0.000	0.000	0.000
56	A	309	PRO	0	-0.032	-0.037	33.935	-0.252	-0.252	0.000	0.000	0.000	0.000
57	A	310	HIS	0	-0.023	-0.017	34.018	-0.233	-0.233	0.000	0.000	0.000	0.000
58	A	311	GLU	-1	-0.936	-0.957	29.079	-10.648	-10.648	0.000	0.000	0.000	0.000
59	A	312	ILE	0	-0.068	-0.028	26.166	0.166	0.166	0.000	0.000	0.000	0.000
60	A	313	GLY	0	0.062	0.020	26.183	-0.457	-0.457	0.000	0.000	0.000	0.000
61	A	314	ILE	0	-0.016	-0.026	20.893	-0.238	-0.238	0.000	0.000	0.000	0.000
62	A	315	LYS	1	0.865	0.926	20.629	13.761	13.761	0.000	0.000	0.000	0.000
63	A	316	GLU	-1	-0.797	-0.865	23.896	-9.980	-9.980	0.000	0.000	0.000	0.000
64	A	317	TYR	0	0.025	-0.009	25.087	-0.405	-0.405	0.000	0.000	0.000	0.000
65	A	318	LYS	1	0.845	0.936	28.419	10.083	10.083	0.000	0.000	0.000	0.000
66	A	319	GLU	-1	-0.878	-0.944	29.898	-9.131	-9.131	0.000	0.000	0.000	0.000
67	A	320	TYR	0	0.034	0.020	28.757	0.264	0.264	0.000	0.000	0.000	0.000
68	A	321	ARG	1	0.935	0.974	34.079	7.705	7.705	0.000	0.000	0.000	0.000
69	A	322	TYR	0	0.019	0.004	35.988	0.088	0.088	0.000	0.000	0.000	0.000
70	A	323	PHE	0	-0.046	-0.017	37.903	0.093	0.093	0.000	0.000	0.000	0.000
71	A	324	PRO	0	-0.016	0.003	41.143	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	325	TYR	0	-0.043	-0.096	34.942	-0.162	-0.162	0.000	0.000	0.000	0.000
73	A	326	ALA	0	-0.008	-0.012	40.313	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	327	LEU	0	-0.033	0.015	37.608	0.152	0.152	0.000	0.000	0.000	0.000
75	A	328	ASP	-1	-0.873	-0.930	36.343	-8.257	-8.257	0.000	0.000	0.000	0.000
76	A	329	LEU	0	-0.032	-0.001	31.195	-0.181	-0.181	0.000	0.000	0.000	0.000
77	A	330	GLU	-1	-0.809	-0.913	31.122	-9.078	-9.078	0.000	0.000	0.000	0.000
78	A	331	ALA	0	-0.080	-0.048	26.610	-0.327	-0.327	0.000	0.000	0.000	0.000
79	A	332	GLY	0	0.032	0.013	25.254	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	333	SER	0	-0.055	-0.037	26.164	-0.279	-0.279	0.000	0.000	0.000	0.000
81	A	334	THR	0	-0.036	-0.006	23.569	-0.516	-0.516	0.000	0.000	0.000	0.000
82	A	335	ILE	0	-0.035	-0.025	24.407	0.510	0.510	0.000	0.000	0.000	0.000
83	A	336	GLU	-1	-0.910	-0.951	23.708	-12.689	-12.689	0.000	0.000	0.000	0.000
84	A	337	ILE	0	-0.022	-0.019	23.541	0.557	0.557	0.000	0.000	0.000	0.000
85	A	338	GLU	-1	-0.778	-0.879	24.685	-11.123	-11.123	0.000	0.000	0.000	0.000
86	A	339	ASN	0	0.076	0.009	24.480	0.751	0.751	0.000	0.000	0.000	0.000
87	A	340	GLN	0	-0.012	-0.020	27.503	0.287	0.287	0.000	0.000	0.000	0.000
88	A	341	TYR	0	-0.073	-0.024	25.650	0.397	0.397	0.000	0.000	0.000	0.000
89	A	342	GLY	0	-0.030	-0.006	29.393	0.257	0.257	0.000	0.000	0.000	0.000
90	A	343	GLU	-1	-0.927	-0.958	23.151	-13.458	-13.458	0.000	0.000	0.000	0.000
91	A	344	VAL	0	-0.023	-0.016	22.127	-0.095	-0.095	0.000	0.000	0.000	0.000
92	A	345	ILE	0	-0.010	-0.007	20.937	-0.633	-0.633	0.000	0.000	0.000	0.000
93	A	346	PHE	0	-0.037	-0.035	16.415	-1.079	-1.079	0.000	0.000	0.000	0.000
94	A	347	LEU	0	0.066	0.021	18.481	0.875	0.875	0.000	0.000	0.000	0.000
95	A	348	GLY	0	-0.002	0.005	19.114	-0.899	-0.899	0.000	0.000	0.000	0.000
96	A	349	LYS	1	0.897	0.976	19.921	14.418	14.418	0.000	0.000	0.000	0.000
97	A	350	TYR	0	0.081	0.017	22.539	-0.414	-0.414	0.000	0.000	0.000	0.000
98	A	351	GLY	0	-0.020	-0.028	24.736	-0.255	-0.255	0.000	0.000	0.000	0.000
99	A	352	SER	0	0.002	0.006	25.688	0.158	0.158	0.000	0.000	0.000	0.000
100	A	353	SER	0	-0.026	-0.004	23.765	0.199	0.199	0.000	0.000	0.000	0.000
101	A	354	PRO	0	0.059	0.034	25.627	-0.254	-0.254	0.000	0.000	0.000	0.000
102	A	355	MET	0	-0.027	-0.006	22.253	-0.261	-0.261	0.000	0.000	0.000	0.000
103	A	356	ILE	0	-0.032	-0.005	19.505	-0.368	-0.368	0.000	0.000	0.000	0.000
104	A	357	ASN	0	-0.092	-0.048	15.858	-0.205	-0.205	0.000	0.000	0.000	0.000
105	A	358	LEU	0	0.007	0.008	17.808	0.231	0.231	0.000	0.000	0.000	0.000
106	A	359	ARG	1	0.918	0.943	8.758	25.016	25.016	0.000	0.000	0.000	0.000
107	A	360	PRO	0	0.031	0.027	14.011	1.050	1.050	0.000	0.000	0.000	0.000
108	A	361	PRO	0	-0.004	0.003	15.635	-1.009	-1.009	0.000	0.000	0.000	0.000
109	A	362	SER	0	-0.015	-0.005	15.780	-0.337	-0.337	0.000	0.000	0.000	0.000
110	A	363	ARG	1	0.956	0.970	8.123	30.066	30.066	0.000	0.000	0.000	0.000
111	A	364	LEU	0	0.043	0.034	12.006	0.803	0.803	0.000	0.000	0.000	0.000
112	A	365	SER	0	-0.031	-0.044	8.973	1.616	1.616	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:254:VAL)