FMO DATABASE

FMODB ID: 98G52

Calculation Name: 2I2L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I2L

Chain ID: A

ChEMBL ID:

UniProt ID: O34401

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1128398.23956
FMO2-HF: Nuclear repulsion	1075048.519375
FMO2-HF: Total energy	-53349.720185
FMO2-MP2: Total energy	-53505.415021

3D Structure

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.
-25.072	-26.654	19.412	-6.582	-11.25	0.017

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 : 0 / q_Mulliken : 0.011 / q_NPA : 0.010

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	-0.024	-0.028	3.361	-1.334	1.152	0.031	-1.055	-1.462	0.000
4	A	4	ALA	0	0.019	0.031	3.142	-0.180	0.403	0.018	-0.115	-0.487	0.000
5	A	5	TYR	0	-0.001	-0.002	4.589	0.902	0.974	-0.001	-0.013	-0.059	0.000
6	A	6	ARG	1	0.737	0.840	8.266	0.208	0.208	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.016	-0.013	11.159	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.044	0.031	14.652	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.802	-0.916	18.036	-0.374	-0.374	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.017	0.005	20.746	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.953	-0.973	22.922	-0.198	-0.198	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.088	-0.044	19.488	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.056	-0.016	14.454	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.017	0.001	13.983	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.014	-0.010	8.898	0.083	0.083	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.035	-0.038	2.481	-3.898	-3.213	3.561	-1.217	-3.029	-0.019
17	A	17	ASP	-1	-0.890	-0.950	5.749	-2.386	-2.386	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.817	-0.889	7.775	-0.504	-0.504	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.872	-0.938	11.608	-0.901	-0.901	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.019	-0.009	13.510	0.089	0.089	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.045	-0.009	11.497	0.109	0.109	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.032	-0.015	12.133	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.019	0.014	11.167	0.126	0.126	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.071	-0.036	13.559	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.043	0.022	12.982	0.059	0.059	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.925	0.967	16.822	0.385	0.385	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.008	-0.022	20.007	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.074	-0.045	21.537	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.010	0.003	20.385	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.838	-0.894	20.416	-0.259	-0.259	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.033	16.881	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.037	-0.024	18.343	0.031	0.031	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.006	0.003	13.490	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.875	0.921	16.064	0.530	0.530	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.830	0.901	15.334	0.594	0.594	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.048	-0.017	17.196	0.068	0.068	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.017	0.003	19.050	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.048	-0.045	22.209	0.035	0.035	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.878	-0.928	22.461	-0.318	-0.318	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.022	-0.019	23.007	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.025	0.015	17.935	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.017	0.008	21.344	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.040	-0.038	20.696	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.036	0.014	18.057	0.018	0.018	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.003	0.006	18.578	0.041	0.041	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.778	-0.862	19.917	-0.382	-0.382	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.011	0.010	20.714	0.030	0.030	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.053	-0.046	21.995	0.031	0.031	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.023	-0.007	23.768	0.047	0.047	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.916	0.938	24.209	0.174	0.174	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.003	0.014	25.390	0.020	0.020	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.003	0.015	20.384	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.039	-0.011	18.695	0.024	0.024	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.012	0.001	12.282	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.059	-0.014	13.362	0.062	0.062	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.038	0.004	8.852	-0.175	-0.175	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.035	0.001	7.093	0.196	0.196	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.005	0.005	7.114	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.844	0.913	2.331	-17.611	-22.240	11.372	-3.444	-3.300	0.042
60	A	60	VAL	0	0.023	0.013	6.622	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.891	0.941	10.102	-0.461	-0.461	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.003	0.005	9.347	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.906	0.956	8.347	-0.409	-0.409	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.038	0.000	2.320	0.927	0.148	4.431	-0.738	-2.913	-0.006
65	A	65	ILE	0	-0.025	0.008	8.093	-0.227	-0.227	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.004	-0.009	7.470	-0.122	-0.122	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.755	-0.869	12.377	-0.249	-0.249	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.868	0.929	13.467	0.136	0.136	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.058	0.024	17.074	0.025	0.025	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.058	-0.025	17.271	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.034	0.022	20.327	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.874	0.927	22.057	-0.121	-0.121	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.038	-0.029	23.910	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.013	-0.026	25.476	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.056	-0.047	25.172	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.903	-0.908	27.612	0.158	0.158	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.884	-0.961	31.474	0.109	0.109	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.832	0.902	29.803	-0.093	-0.093	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.799	-0.868	33.181	0.091	0.091	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.031	0.005	30.107	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.065	-0.038	28.150	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.859	-0.905	27.173	0.054	0.054	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.024	-0.019	24.434	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.022	0.001	23.150	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.798	-0.892	21.323	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.051	-0.022	16.133	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.845	0.905	18.641	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.045	-0.022	13.450	0.027	0.027	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.024	-0.012	17.520	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.855	-0.902	18.931	0.074	0.074	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.023	0.003	16.131	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.055	-0.034	14.879	0.045	0.045	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.004	-0.002	11.662	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.066	-0.039	15.618	0.061	0.061	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.002	-0.014	19.042	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.788	-0.872	21.650	0.084	0.084	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.085	-0.063	23.459	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.045	0.010	26.393	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.742	0.878	29.108	-0.098	-0.098	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.006	-0.002	25.425	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.005	0.014	29.531	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.061	-0.039	31.431	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.871	-0.938	27.538	0.164	0.164	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.030	-0.028	25.249	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.851	-0.910	28.760	0.083	0.083	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.000	-0.006	23.982	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.008	0.003	21.184	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.029	0.017	16.472	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.023	0.000	14.349	0.026	0.026	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.046	-0.041	14.479	0.053	0.053	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.069	-0.037	15.173	0.025	0.025	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.023	0.031	18.616	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.897	-0.947	20.384	0.335	0.335	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.023	-0.011	23.085	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.012	0.009	24.049	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.050	-0.013	21.055	0.053	0.053	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.015	-0.019	17.160	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.963	-0.967	18.061	0.188	0.188	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.046	-0.036	13.975	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.007	-0.003	17.259	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.038	0.021	19.085	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.805	-0.880	17.302	-0.222	-0.222	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.082	0.063	19.538	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.016	-0.013	18.764	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.074	-0.054	17.278	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.047	-0.013	21.433	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.022	0.016	24.246	0.014	0.014	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.910	-0.964	26.413	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.036	-0.018	23.549	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.060	-0.028	24.055	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.847	-0.922	27.987	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.043	-0.011	31.467	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.002	0.008	30.087	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.904	0.948	32.749	-0.033	-0.033	0.000	0.000	0.000	0.000

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