FMO DATABASE

FMODB ID: N7V2Q

Calculation Name: 2IKB-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IKB

Chain ID: A

ChEMBL ID:

UniProt ID: Q7DDI9

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	163
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1616275.914331
FMO2-HF: Nuclear repulsion	1552144.453478
FMO2-HF: Total energy	-64131.460853
FMO2-MP2: Total energy	-64318.168236

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.
71.298	77.287	8.504	-5.348	-9.146	-0.056

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 : 0.868 / q_NPA : 0.939

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	ASP	-1	-0.780	-0.899	1.968	-59.952	-56.516	6.434	-3.900	-5.970	-0.046
4	A	4	LYS	1	0.862	0.937	2.185	56.313	58.158	2.072	-1.319	-2.597	-0.010
5	A	5	PHE	0	0.034	0.026	3.993	9.556	9.895	0.000	-0.071	-0.269	0.000
65	A	65	TRP	0	0.010	0.009	3.896	0.554	0.704	-0.001	-0.028	-0.121	0.000
71	A	71	ASP	-1	-0.943	-0.974	3.934	-48.632	-48.413	-0.001	-0.030	-0.189	0.000
6	A	6	ASN	0	0.026	0.004	5.075	7.173	7.173	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.003	0.006	7.383	5.473	5.473	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.002	7.862	3.208	3.208	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.010	0.005	9.545	3.124	3.124	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.022	-0.028	11.068	4.130	4.130	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.891	0.963	11.579	27.243	27.243	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.037	-0.005	13.177	1.266	1.266	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.043	-0.002	15.577	1.134	1.134	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.014	0.012	17.262	-0.223	-0.223	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.049	0.014	16.333	-0.224	-0.224	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.891	-0.930	21.023	-11.433	-11.433	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.035	0.020	23.674	-0.480	-0.480	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.010	-0.006	24.779	-0.209	-0.209	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.130	-0.095	26.904	0.250	0.250	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.019	0.015	28.847	0.391	0.391	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.013	-0.022	30.658	-0.132	-0.132	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.085	0.049	33.418	0.210	0.210	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.010	-0.004	36.352	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.911	0.950	38.679	7.578	7.578	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.775	-0.871	32.503	-9.846	-9.846	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.045	0.031	33.558	-0.283	-0.283	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.008	-0.005	31.005	-0.257	-0.257	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.006	-0.014	29.234	-0.524	-0.524	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.836	-0.885	29.783	-10.472	-10.472	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.019	-0.034	25.051	-0.528	-0.528	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.010	-0.021	25.004	0.336	0.336	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.037	0.019	20.077	-0.775	-0.775	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.030	0.032	20.386	-0.837	-0.837	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.041	-0.011	18.315	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.057	0.032	22.184	0.381	0.381	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.929	0.963	24.702	10.274	10.274	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.831	0.900	26.373	10.343	10.343	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.019	-0.008	20.246	-0.222	-0.222	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.021	0.018	21.518	-0.642	-0.642	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.028	0.015	22.453	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.018	0.000	22.525	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.099	-0.072	17.768	-1.280	-1.280	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.045	0.040	19.493	-0.568	-0.568	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.047	-0.035	21.608	0.242	0.242	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.016	-0.017	23.357	0.402	0.402	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.022	0.031	26.556	0.449	0.449	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.021	0.003	28.380	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.014	0.037	24.318	-0.418	-0.418	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.947	0.977	26.789	9.597	9.597	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.018	-0.008	27.499	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.032	0.022	21.682	-0.433	-0.433	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.017	-0.011	19.054	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.858	0.917	14.992	18.117	18.117	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.801	-0.895	15.026	-17.486	-17.486	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.019	0.022	15.316	-0.875	-0.875	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.046	0.017	17.522	-0.483	-0.483	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.022	-0.006	11.797	-0.829	-0.829	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.017	-0.027	13.011	-1.930	-1.930	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.027	-0.013	13.782	-0.457	-0.457	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.018	-0.043	13.395	-0.335	-0.335	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.848	0.925	5.126	38.373	38.373	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.953	0.976	10.852	16.248	16.248	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.024	-0.013	13.144	0.429	0.429	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.037	-0.034	11.282	0.665	0.665	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.849	-0.933	7.564	-32.585	-32.585	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.885	0.964	9.703	17.367	17.367	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.013	-0.024	12.731	1.354	1.354	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.951	0.986	8.866	27.313	27.313	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.038	0.020	9.188	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.039	-0.027	5.844	-2.309	-2.309	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.025	0.013	8.720	3.800	3.800	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.055	0.040	9.607	-2.808	-2.808	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.886	-0.948	9.755	-28.362	-28.362	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.006	0.008	11.900	0.429	0.429	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.012	14.153	0.764	0.764	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.012	0.003	10.761	0.701	0.701	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.010	-0.012	12.720	0.664	0.664	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.060	0.026	14.811	1.283	1.283	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.043	0.016	14.032	1.002	1.002	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.030	0.013	13.791	0.571	0.571	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.744	-0.841	16.196	-13.178	-13.178	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.014	0.017	19.531	0.910	0.910	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.080	-0.035	17.864	0.548	0.548	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.031	-0.010	18.637	0.570	0.570	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.065	-0.036	21.268	0.996	0.996	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.005	0.017	23.732	0.360	0.360	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.049	0.049	23.672	0.446	0.446	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.018	-0.011	16.660	-0.242	-0.242	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.002	0.002	20.867	-0.222	-0.222	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.034	-0.014	23.160	0.373	0.373	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.045	0.009	20.336	0.080	0.080	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	-0.004	19.277	-0.221	-0.221	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.835	0.916	20.353	12.174	12.174	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.038	0.001	23.074	0.132	0.132	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.025	0.008	16.432	0.195	0.195	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.020	-0.013	20.780	0.043	0.043	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.819	0.866	22.465	11.432	11.432	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.058	-0.025	22.781	0.348	0.348	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.005	-0.022	20.613	0.154	0.154	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.016	0.002	22.678	0.075	0.075	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.060	-0.021	21.710	0.179	0.179	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.026	-0.002	25.043	0.114	0.114	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.822	-0.898	24.752	-11.668	-11.668	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.790	-0.888	23.276	-13.220	-13.220	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.037	-0.013	22.550	0.213	0.213	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.069	-0.036	19.066	-0.847	-0.847	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.002	0.003	15.061	0.239	0.239	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.048	0.023	15.392	-1.215	-1.215	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.004	-0.015	15.966	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.037	0.022	16.948	-0.193	-0.193	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.010	17.947	0.295	0.295	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.007	0.004	12.306	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.953	0.988	15.677	16.089	16.089	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.032	0.040	17.793	0.223	0.223	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.012	-0.017	14.810	0.155	0.155	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.092	-0.061	12.638	-0.909	-0.909	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.091	-0.059	16.372	0.306	0.306	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.010	0.012	20.022	0.695	0.695	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.035	0.027	20.210	-0.867	-0.867	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.828	-0.935	16.124	-18.870	-18.870	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.019	0.007	19.824	-0.414	-0.414	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.798	-0.906	23.113	-11.695	-11.695	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.039	-0.014	18.180	0.269	0.269	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.005	-0.018	18.441	0.206	0.206	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.024	0.028	22.207	0.319	0.319	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.892	0.947	25.344	11.862	11.862	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.021	-0.007	20.183	0.161	0.161	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.025	-0.044	22.422	0.178	0.178	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.051	0.032	25.688	0.378	0.378	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.804	-0.875	25.891	-10.684	-10.684	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.794	0.878	22.039	13.697	13.697	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.005	0.003	27.294	0.291	0.291	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.004	0.007	30.593	0.423	0.423	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.004	-0.004	28.640	0.205	0.205	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.011	-0.027	30.687	0.327	0.327	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.053	-0.045	32.479	0.277	0.277	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.910	0.974	33.354	9.536	9.536	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.014	-0.004	31.713	0.161	0.161	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.002	0.016	33.149	-0.188	-0.188	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.001	0.005	34.070	0.275	0.275	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.031	0.014	35.486	-0.220	-0.220	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.044	0.011	34.761	0.019	0.019	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.025	0.005	34.184	-0.120	-0.120	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.041	0.019	26.950	-0.103	-0.103	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.004	0.011	30.446	-0.318	-0.318	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.948	0.959	31.804	8.100	8.100	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.005	-0.003	30.098	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.023	-0.007	26.374	-0.354	-0.354	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.026	0.023	27.638	-0.280	-0.280	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.961	0.986	30.095	9.658	9.658	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.844	0.909	22.508	13.122	13.122	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.006	0.009	25.371	-0.259	-0.259	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.013	0.001	26.850	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.006	-0.004	26.746	0.344	0.344	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.060	-0.044	22.586	-0.308	-0.308	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.024	-0.009	25.122	-0.166	-0.166	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.016	0.014	27.831	0.116	0.116	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.011	-0.015	23.892	0.156	0.156	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.062	-0.023	24.263	-0.244	-0.244	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.099	-0.070	25.475	0.132	0.132	0.000	0.000	0.000	0.000
163	A	163	ALA	-1	-0.921	-0.931	27.426	-10.599	-10.599	0.000	0.000	0.000	0.000

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