FMO DATABASE

FMODB ID: 3J7ZL

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	OptH
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	-595114.314784
FMO2-HF: Nuclear repulsion	558104.56319
FMO2-HF: Total energy	-37009.751594
FMO2-MP2: Total energy	-37115.591702

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.
-36.625	-26.851	16.679	-9.782	-16.67	-0.101

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 : 0.009

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	0.042	0.017	3.194	-2.875	0.279	1.882	-1.593	-3.444	-0.002
4	A	4	ALA	0	-0.040	-0.014	4.699	-0.098	0.055	-0.001	-0.011	-0.141	0.000
5	A	5	ASN	0	-0.009	-0.010	6.632	-0.148	-0.148	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.010	0.003	4.244	0.065	0.533	0.005	-0.062	-0.411	0.000
7	A	7	PRO	0	0.064	0.031	7.334	0.098	0.098	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.934	0.989	10.257	-0.859	-0.859	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.038	0.010	10.874	-0.131	-0.131	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.007	0.002	13.812	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.859	-0.941	14.827	0.690	0.690	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.007	0.010	14.284	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.051	-0.023	17.172	-0.066	-0.066	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.039	-0.042	19.859	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.918	-0.950	18.632	0.470	0.470	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.005	0.000	20.990	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.102	-0.056	23.211	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.873	-0.931	23.939	0.302	0.302	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.978	-0.986	23.875	0.310	0.310	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.069	-0.032	26.847	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.063	-0.018	29.288	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.015	0.007	28.964	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.004	-0.004	29.009	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.057	0.015	26.159	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.930	0.937	28.676	-0.166	-0.166	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.893	-0.923	31.609	0.168	0.168	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.086	0.045	22.970	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.054	-0.042	28.326	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.942	0.965	29.256	-0.156	-0.156	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.001	0.009	29.780	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.008	0.014	23.373	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.931	-0.952	28.570	0.137	0.137	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.068	-0.021	25.333	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.033	0.012	29.282	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.061	0.001	28.514	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.016	-0.006	27.722	0.019	0.019	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.022	0.006	24.517	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.069	0.034	23.680	0.026	0.026	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.007	0.001	23.272	0.027	0.027	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.890	0.948	21.181	-0.200	-0.200	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.030	0.022	18.076	0.038	0.038	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.023	0.014	18.288	0.059	0.059	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.076	-0.050	18.520	0.038	0.038	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.054	0.031	15.245	0.045	0.045	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.844	0.933	15.507	-0.370	-0.370	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.021	-0.017	17.796	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.002	0.017	14.028	0.040	0.040	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.003	0.004	14.573	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.029	0.008	15.192	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.064	0.008	16.812	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.927	-0.952	18.894	0.184	0.184	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.018	-0.013	19.541	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.017	0.011	17.661	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.003	-0.005	19.665	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.913	0.978	23.001	-0.196	-0.196	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.025	0.003	19.042	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.111	-0.059	22.209	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.026	-0.008	23.346	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.029	-0.024	26.109	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.036	0.000	22.201	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.082	0.042	23.853	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.010	-0.005	18.905	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.029	0.009	19.558	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.050	0.010	19.168	0.043	0.043	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.026	-0.029	13.484	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.035	0.006	14.795	0.109	0.109	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.097	0.019	14.075	0.150	0.150	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.020	-0.001	13.488	0.091	0.091	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.010	0.006	10.658	0.048	0.048	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.004	0.016	9.202	0.335	0.335	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.027	0.022	9.065	0.301	0.301	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.022	7.610	0.064	0.064	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.027	0.032	4.664	-0.428	-0.236	0.002	-0.033	-0.160	0.000
74	A	74	TRP	0	0.003	-0.019	3.937	1.378	2.380	0.168	-0.366	-0.804	-0.003
75	A	75	SER	0	-0.016	-0.013	6.403	-0.308	-0.294	-0.001	-0.002	-0.011	0.000
76	A	76	LEU	0	-0.036	-0.015	2.240	-1.211	-0.780	1.048	-0.299	-1.181	-0.001
77	A	77	ALA	0	0.019	0.007	2.238	-4.592	-3.045	2.696	-1.404	-2.838	0.001
78	A	78	GLU	-1	-0.978	-0.985	3.168	0.470	-0.366	0.074	1.161	-0.399	0.000
79	A	79	ALA	0	0.023	-0.003	6.091	-0.323	-0.323	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.889	-0.948	1.932	-30.278	-26.742	10.807	-7.169	-7.174	-0.096
81	A	81	LYS	1	0.898	0.952	5.033	-1.251	-1.138	-0.001	-0.004	-0.107	0.000
82	A	82	THR	0	-0.032	-0.018	7.097	0.319	0.319	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.049	0.005	7.969	0.248	0.248	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.750	-0.849	9.609	-1.199	-1.199	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.021	-0.022	8.954	0.159	0.159	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.052	-0.034	11.966	0.130	0.130	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.859	0.918	13.610	0.774	0.774	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.011	0.019	12.751	0.099	0.099	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.887	0.936	15.489	0.631	0.631	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.947	0.981	12.956	0.565	0.565	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.044	0.028	17.410	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.015	0.005	20.632	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.012	-0.011	23.341	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.011	0.015	25.824	0.011	0.011	0.000	0.000	0.000	0.000

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