FMO DATABASE

FMODB ID: 98M72

Calculation Name: 2ICT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ICT

Chain ID: A

ChEMBL ID:

UniProt ID: P67700

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-596292.710785
FMO2-HF: Nuclear repulsion	559282.533995
FMO2-HF: Total energy	-37010.176789
FMO2-MP2: Total energy	-37115.937017

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.
-34.993	-29.836	22.674	-9.605	-18.227	-0.091

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 : 0.007 / q_NPA : 0.013

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	MET	0	-0.006	0.000	3.168	-2.432	0.565	2.263	-1.613	-3.647	0.001
4	A	4	ALA	0	-0.019	0.000	4.690	-0.114	0.074	-0.001	-0.015	-0.171	0.000
5	A	5	ASN	0	-0.021	-0.010	6.494	-0.158	-0.158	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.007	-0.002	3.237	-1.211	-0.406	0.055	-0.183	-0.678	0.000
7	A	7	PRO	0	0.096	0.047	7.332	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.858	0.940	10.201	-0.317	-0.317	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.002	-0.005	10.756	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.000	0.010	13.780	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.810	-0.920	14.626	0.414	0.414	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.046	0.033	14.345	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.044	-0.007	17.148	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.053	-0.053	19.879	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.899	-0.946	18.162	0.394	0.394	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.013	-0.015	20.672	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.086	-0.047	23.061	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.863	-0.919	24.050	0.198	0.198	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.963	-0.973	24.331	0.235	0.235	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.068	-0.039	26.639	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.071	-0.025	29.201	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.033	0.003	29.042	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.000	-0.024	28.979	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.057	0.018	25.406	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.928	0.936	28.373	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.825	-0.871	31.279	0.087	0.087	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.110	0.057	22.680	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.062	-0.037	28.201	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.844	0.908	29.095	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.014	0.009	29.707	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.029	0.002	23.208	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.921	-0.952	28.235	0.053	0.053	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.078	-0.033	25.216	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.039	0.020	29.232	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.063	0.000	28.264	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.016	0.015	27.336	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.037	0.007	24.095	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.058	0.038	23.298	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.018	-0.008	22.911	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.888	0.957	20.872	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.024	0.019	17.736	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.027	0.010	17.999	0.036	0.036	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.045	-0.030	18.079	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.034	0.017	14.844	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.828	0.915	15.217	-0.145	-0.145	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.034	-0.026	17.611	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.010	0.023	14.255	0.038	0.038	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.012	0.003	14.736	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.017	0.004	15.588	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.061	0.008	16.990	0.025	0.025	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.857	-0.922	19.249	0.064	0.064	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.013	0.000	19.591	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.021	0.012	17.849	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.009	-0.007	19.793	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.879	0.965	23.204	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.044	0.012	19.172	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.103	-0.058	22.301	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.034	-0.014	23.539	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.038	-0.023	25.950	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.035	-0.011	22.344	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.054	0.043	24.129	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.005	-0.012	19.069	0.016	0.016	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.028	0.013	19.290	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.056	0.015	19.207	0.034	0.034	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.019	-0.024	13.340	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.030	0.011	14.756	0.100	0.100	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.078	0.014	13.940	0.127	0.127	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.014	-0.003	13.747	0.050	0.050	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.006	0.000	10.663	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.039	0.031	9.147	0.334	0.334	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.006	0.002	9.168	0.225	0.225	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.035	-0.027	7.809	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.019	0.021	4.674	-0.465	-0.282	0.002	-0.031	-0.153	0.000
74	A	74	TRP	0	-0.010	-0.025	3.994	0.928	1.885	0.138	-0.344	-0.751	-0.003
75	A	75	SER	0	-0.005	-0.009	6.429	-0.597	-0.578	-0.001	-0.002	-0.016	0.000
76	A	76	LEU	0	-0.029	-0.008	2.266	-1.324	-0.859	0.912	-0.254	-1.123	0.000
77	A	77	ALA	0	0.026	0.006	2.265	-4.751	-3.701	4.496	-1.927	-3.620	0.000
78	A	78	GLU	-1	-0.853	-0.906	3.194	-1.684	-3.296	0.098	1.996	-0.483	0.000
79	A	79	ALA	0	0.001	-0.010	5.681	-0.217	-0.217	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.892	-0.951	1.804	-28.755	-28.786	14.713	-7.223	-7.459	-0.089
81	A	81	LYS	1	0.776	0.876	4.753	2.286	2.422	-0.001	-0.009	-0.126	0.000
82	A	82	THR	0	-0.043	-0.019	7.076	0.699	0.699	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.018	0.004	8.250	0.380	0.380	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.726	-0.811	9.539	-1.112	-1.112	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.026	-0.004	8.758	0.218	0.218	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.059	-0.040	11.753	0.195	0.195	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.842	0.887	13.972	0.757	0.757	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.014	0.035	12.621	0.088	0.088	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.851	0.904	15.211	0.560	0.560	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.940	0.974	13.499	0.398	0.398	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.056	0.032	17.449	0.038	0.038	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.007	-0.005	20.512	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.002	-0.005	23.356	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.005	0.018	25.932	0.014	0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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