FMO DATABASE

FMODB ID: 7Z32K

Calculation Name: 2I2L-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2I2L

Chain ID: A

ChEMBL ID:

UniProt ID: O34401

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	134
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1127217.035571
FMO2-HF: Nuclear repulsion	1073873.241546
FMO2-HF: Total energy	-53343.794025
FMO2-MP2: Total energy	-53499.497733

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.
-154.508	-146.825	9.369	-5.055	-11.998	-0.042

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 : 0.815 / q_NPA : 0.902

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	THR	0	0.054	0.023	2.132	2.765	6.025	4.362	-2.521	-5.101	-0.001
4	A	4	ALA	0	-0.002	0.024	2.737	3.996	4.707	1.568	-0.327	-1.952	-0.007
5	A	5	TYR	0	0.013	0.010	3.426	1.754	1.727	0.046	0.153	-0.173	0.000
16	A	16	TRP	0	-0.002	-0.020	2.800	-8.351	-5.413	2.061	-1.874	-3.125	-0.031
59	A	59	LYS	1	0.797	0.894	4.348	44.054	44.285	-0.001	-0.024	-0.206	0.000
64	A	64	PHE	0	0.011	-0.007	2.289	-5.524	-4.954	1.333	-0.462	-1.441	-0.003
6	A	6	ARG	1	0.782	0.877	7.037	18.811	18.811	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.016	-0.017	10.175	0.145	0.145	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.054	0.033	13.429	0.174	0.174	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.824	-0.927	16.954	-13.479	-13.479	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.022	0.014	19.446	0.385	0.385	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.949	-0.967	21.992	-10.605	-10.605	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.075	-0.047	18.994	-0.164	-0.164	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.017	0.010	13.729	-0.671	-0.671	0.000	0.000	0.000	0.000
14	A	14	HIS	1	0.775	0.895	12.739	15.949	15.949	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.047	0.020	8.158	-0.735	-0.735	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.908	-0.957	5.673	-27.928	-27.928	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.871	-0.929	7.400	-16.902	-16.902	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.889	-0.958	11.215	-16.721	-16.721	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.003	-0.005	13.451	0.716	0.716	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.068	-0.028	10.822	0.777	0.777	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.010	-0.009	10.593	-0.806	-0.806	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.002	0.019	9.365	1.429	1.429	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.063	-0.030	11.416	-0.629	-0.629	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.050	0.020	11.522	0.449	0.449	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.917	0.958	15.257	14.755	14.755	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.001	-0.018	18.930	-0.378	-0.378	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.073	-0.041	20.868	-0.174	-0.174	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.000	0.010	19.063	0.324	0.324	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.846	-0.897	18.567	-13.435	-13.435	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.030	14.739	-1.108	-1.108	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.039	-0.036	16.076	0.785	0.785	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.012	0.006	12.306	-0.920	-0.920	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.915	0.951	14.553	14.692	14.692	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.976	1.000	14.552	14.168	14.168	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.034	-0.008	16.273	0.659	0.659	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.038	-0.010	18.189	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.008	-0.030	21.432	0.200	0.200	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.903	-0.939	21.983	-11.970	-11.970	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.041	-0.020	22.395	-0.227	-0.227	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.023	0.011	16.834	-0.230	-0.230	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.003	-0.006	20.135	0.373	0.373	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.038	-0.038	19.287	-0.657	-0.657	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.045	-0.002	16.826	0.434	0.434	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.018	0.008	17.122	0.462	0.462	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.797	-0.884	18.266	-13.724	-13.724	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.030	0.027	18.646	0.377	0.377	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.060	-0.046	20.231	0.441	0.441	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.021	-0.010	22.321	0.751	0.751	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.931	0.949	22.634	11.685	11.685	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.007	0.010	24.020	0.100	0.100	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.010	0.013	18.999	-0.232	-0.232	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.000	0.009	17.427	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.040	-0.017	10.519	-0.565	-0.565	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.051	0.000	12.197	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.020	-0.006	7.080	-2.198	-2.198	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.033	0.000	6.470	1.780	1.780	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.007	0.018	6.177	-6.177	-6.177	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.033	0.018	6.561	0.376	0.376	0.000	0.000	0.000	0.000
61	A	61	ARG	1	1.023	1.020	9.893	19.681	19.681	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.017	-0.002	9.524	1.072	1.072	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.955	0.978	9.137	17.707	17.707	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.004	0.018	8.089	2.535	2.535	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.033	-0.037	6.796	-3.637	-3.637	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.774	-0.890	11.678	-16.762	-16.762	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.902	0.938	11.712	20.364	20.364	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.072	0.052	17.002	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.082	-0.047	17.439	-0.682	-0.682	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.060	0.029	20.306	0.533	0.533	0.000	0.000	0.000	0.000
72	A	72	LYS	0	-0.058	-0.028	21.699	-1.018	-1.018	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.003	-0.003	23.839	0.419	0.419	0.000	0.000	0.000	0.000
74	A	74	THR	-1	-0.672	-0.844	25.883	-11.135	-11.135	0.000	0.000	0.000	0.000
75	A	75	SER	-1	-0.959	-0.971	25.303	-12.598	-12.598	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-1.052	-1.028	27.697	-9.179	-9.179	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.963	-0.999	31.539	-8.683	-8.683	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.769	0.885	32.091	9.041	9.041	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.997	-0.980	32.901	-9.129	-9.129	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.097	-0.108	29.978	0.183	0.183	0.000	0.000	0.000	0.000
81	A	81	SER	-1	-0.774	-0.899	28.269	-10.378	-10.378	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.868	-0.907	26.569	-10.545	-10.545	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.117	-0.070	24.135	-0.471	-0.471	0.000	0.000	0.000	0.000
84	A	84	CYS	-1	-0.763	-0.856	22.397	-12.801	-12.801	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.921	-0.979	20.767	-13.980	-13.980	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.051	-0.029	15.386	-0.202	-0.202	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.899	0.945	17.763	13.362	13.362	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.090	-0.039	12.542	-1.251	-1.251	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.030	0.001	16.558	0.680	0.680	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.903	-0.942	18.313	-15.269	-15.269	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.049	-0.017	15.287	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.043	-0.031	14.178	-1.812	-1.812	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.024	-0.019	10.711	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.030	-0.018	15.176	0.178	0.178	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.007	-0.009	18.676	-0.358	-0.358	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.786	-0.883	21.204	-11.553	-11.553	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.007	-0.019	23.517	-0.159	-0.159	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.040	-0.044	25.760	0.385	0.385	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.711	0.883	28.625	10.480	10.480	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.048	-0.008	24.913	0.253	0.253	0.000	0.000	0.000	0.000
101	A	101	SER	-1	-0.772	-0.861	25.668	-12.496	-12.496	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.109	-0.059	28.104	0.383	0.383	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.899	-0.945	25.966	-11.970	-11.970	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.146	-0.086	25.668	0.195	0.195	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.871	-0.924	28.034	-10.494	-10.494	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.041	-0.018	23.157	-0.329	-0.329	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.031	0.023	20.463	-0.281	-0.281	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.022	-0.011	15.738	-0.587	-0.587	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.055	0.013	13.856	-0.098	-0.098	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.097	-0.072	13.872	-0.380	-0.380	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.127	-0.082	14.694	-0.259	-0.259	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.084	0.073	18.071	0.477	0.477	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-1.015	-1.005	20.162	-12.901	-12.901	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.050	-0.026	22.859	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.138	0.076	23.618	0.412	0.412	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.081	-0.029	21.407	-1.216	-1.216	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.002	-0.004	17.637	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.987	-0.987	18.527	-14.229	-14.229	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.109	-0.068	14.286	-0.314	-0.314	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.016	0.013	17.697	0.115	0.115	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.026	0.015	19.023	0.531	0.531	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.866	-0.938	16.778	-16.798	-16.798	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.097	0.068	19.072	0.539	0.539	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.064	-0.029	18.106	0.644	0.644	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.101	-0.064	17.164	0.772	0.772	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.032	-0.006	21.233	-0.173	-0.173	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.003	0.005	23.787	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.925	-0.976	25.964	-10.715	-10.715	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.023	-0.017	23.534	0.174	0.174	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.044	-0.006	23.771	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.877	-0.943	27.679	-8.878	-8.878	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.070	-0.027	31.057	-0.093	-0.093	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.015	0.012	30.184	0.061	0.061	0.000	0.000	0.000	0.000
134	A	134	LYS	0	0.034	0.029	32.818	-0.707	-0.707	0.000	0.000	0.000	0.000

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