FMO DATABASE

FMODB ID: LN7G9

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	OptHSide
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	-594877.458379
FMO2-HF: Nuclear repulsion	557867.466506
FMO2-HF: Total energy	-37009.991874
FMO2-MP2: Total energy	-37115.773679

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.
-35.48	-28.312	19.638	-9.891	-16.916	-0.094

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 : 0.014 / q_NPA : 0.006

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

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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	0.030	0.017	3.124	-2.807	0.256	1.903	-1.556	-3.410	-0.002
4	A	4	ALA	0	-0.042	-0.013	4.697	-0.079	0.077	-0.001	-0.011	-0.144	0.000
5	A	5	ASN	0	-0.003	-0.008	6.646	-0.138	-0.138	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.005	0.002	3.479	-0.495	0.174	0.023	-0.136	-0.556	0.000
7	A	7	PRO	0	0.072	0.035	7.271	0.085	0.085	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.940	0.988	10.446	-0.830	-0.830	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.005	10.805	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.001	0.003	13.790	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.865	-0.948	14.818	0.699	0.699	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.021	0.019	14.343	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.048	-0.018	17.091	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.046	-0.049	19.777	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.910	-0.948	18.191	0.487	0.487	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.008	-0.011	20.833	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.088	-0.050	23.132	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.869	-0.924	24.069	0.302	0.302	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.981	-0.981	24.117	0.299	0.299	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.069	-0.033	26.902	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.075	-0.025	29.211	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.027	0.001	28.977	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.022	-0.049	28.929	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.050	0.011	25.883	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.935	0.942	28.659	-0.170	-0.170	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.848	-0.867	31.583	0.171	0.171	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.082	0.042	22.858	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.052	-0.039	28.287	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.938	0.963	29.217	-0.161	-0.161	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.003	0.009	29.778	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.006	0.016	23.364	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.923	-0.945	28.516	0.146	0.146	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.068	-0.026	25.174	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.029	0.013	29.227	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.074	0.008	28.469	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.012	0.003	27.672	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.010	-0.002	24.476	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.069	0.037	23.635	0.028	0.028	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.005	-0.009	23.240	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.891	0.953	21.091	-0.208	-0.208	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.029	0.021	17.992	0.040	0.040	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.028	0.018	18.257	0.061	0.061	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.069	-0.054	18.481	0.032	0.032	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.060	0.038	15.200	0.042	0.042	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.819	0.921	15.457	-0.384	-0.384	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.021	-0.018	17.742	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.005	0.019	14.025	0.040	0.040	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.001	0.006	14.504	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.031	0.009	15.196	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.067	0.010	16.864	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.912	-0.954	18.887	0.205	0.205	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.006	-0.004	19.473	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.006	0.007	17.687	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.004	-0.008	19.608	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.899	0.967	23.012	-0.209	-0.209	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.022	0.004	19.014	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.106	-0.052	22.049	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.032	-0.013	23.295	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.026	-0.020	26.054	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.039	-0.005	22.242	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.084	0.046	23.809	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.006	-0.007	19.045	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.031	0.014	19.524	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.056	0.013	19.115	0.044	0.044	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.019	-0.023	13.434	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.031	0.008	14.816	0.115	0.115	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.082	0.014	14.019	0.157	0.157	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.014	-0.001	13.500	0.096	0.096	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.032	-0.009	10.680	0.064	0.064	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.030	0.025	9.144	0.358	0.358	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.022	0.013	9.023	0.298	0.298	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.017	-0.025	7.602	0.080	0.080	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.024	0.030	4.596	-0.345	-0.141	0.003	-0.038	-0.170	0.000
74	A	74	TRP	0	0.004	-0.020	3.872	1.607	2.672	0.219	-0.399	-0.885	-0.004
75	A	75	SER	0	-0.016	-0.011	6.353	-0.324	-0.312	-0.001	-0.002	-0.008	0.000
76	A	76	LEU	0	-0.040	-0.017	2.236	-1.290	-0.847	1.043	-0.291	-1.195	-0.001
77	A	77	ALA	0	0.030	0.013	2.291	-4.737	-3.277	3.021	-1.465	-3.016	0.001
78	A	78	GLU	-1	-0.872	-0.920	3.226	0.546	-0.342	0.080	1.219	-0.412	0.001
79	A	79	ALA	0	0.011	-0.005	6.077	-0.340	-0.340	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.890	-0.945	1.828	-29.309	-28.426	13.349	-7.208	-7.024	-0.089
81	A	81	LYS	1	0.800	0.890	5.000	-0.865	-0.764	-0.001	-0.004	-0.096	0.000
82	A	82	THR	0	-0.045	-0.025	7.135	0.325	0.325	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.044	0.000	8.021	0.240	0.240	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.723	-0.803	9.555	-1.181	-1.181	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.024	-0.012	8.896	0.159	0.159	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.053	-0.047	11.956	0.132	0.132	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.838	0.888	13.666	0.777	0.777	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.005	0.021	12.741	0.096	0.096	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.870	0.921	15.465	0.669	0.669	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.952	0.985	13.048	0.550	0.550	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.047	0.028	17.364	0.031	0.031	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.013	0.000	20.582	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.009	-0.005	23.289	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.012	0.011	25.942	0.008	0.008	0.000	0.000	0.000	0.000

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