FMO DATABASE

FMODB ID: LNZ89

Calculation Name: 3I3U-D-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 3I3U

Chain ID: D

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: F9UPN6

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:

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	103
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-719438.499043
FMO2-HF: Nuclear repulsion	680488.728445
FMO2-HF: Total energy	-38949.770598
FMO2-MP2: Total energy	-39064.847192

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(D:2:ASN)

Summations of interaction energy for fragment #1(D:2:ASN)

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.
-39.233	-36.607	10.381	-5.425	-7.58	0.058

Interaction energy analysis for fragmet #1(D:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.017

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	D	4	LYS	1	0.981	0.981	3.750	-0.855	0.213	0.006	-0.369	-0.704	0.000
4	D	5	LYS	1	0.912	0.959	1.852	-38.129	-37.789	9.932	-4.674	-5.598	0.061
5	D	6	ILE	0	0.055	0.022	2.737	-0.337	0.762	0.444	-0.374	-1.169	-0.003
6	D	7	GLU	-1	-0.895	-0.924	4.982	-0.594	-0.475	-0.001	-0.008	-0.109	0.000
7	D	8	LEU	0	-0.031	-0.018	7.219	0.462	0.462	0.000	0.000	0.000	0.000
8	D	9	LEU	0	-0.030	-0.032	5.684	0.212	0.212	0.000	0.000	0.000	0.000
9	D	10	THR	0	0.006	-0.004	8.595	0.070	0.070	0.000	0.000	0.000	0.000
10	D	11	THR	0	0.032	0.015	10.739	0.158	0.158	0.000	0.000	0.000	0.000
11	D	12	TYR	0	-0.036	-0.008	12.118	0.112	0.112	0.000	0.000	0.000	0.000
12	D	13	LEU	0	0.002	-0.014	11.626	0.061	0.061	0.000	0.000	0.000	0.000
13	D	14	SER	0	-0.074	-0.021	14.731	0.006	0.006	0.000	0.000	0.000	0.000
14	D	15	LEU	0	0.011	0.010	16.768	0.031	0.031	0.000	0.000	0.000	0.000
15	D	16	TYR	0	-0.072	-0.035	17.240	0.078	0.078	0.000	0.000	0.000	0.000
16	D	17	ILE	0	0.011	0.016	20.201	-0.054	-0.054	0.000	0.000	0.000	0.000
17	D	18	ASP	-1	-0.905	-0.962	22.767	-0.114	-0.114	0.000	0.000	0.000	0.000
18	D	19	HIS	0	0.040	0.006	23.843	0.010	0.010	0.000	0.000	0.000	0.000
19	D	20	HIS	0	0.012	0.010	26.564	0.014	0.014	0.000	0.000	0.000	0.000
20	D	21	THR	0	0.012	-0.004	25.392	-0.001	-0.001	0.000	0.000	0.000	0.000
21	D	22	VAL	0	0.017	0.016	27.541	0.002	0.002	0.000	0.000	0.000	0.000
22	D	23	LEU	0	-0.026	-0.024	30.137	0.005	0.005	0.000	0.000	0.000	0.000
23	D	24	ALA	0	-0.013	0.003	31.305	0.003	0.003	0.000	0.000	0.000	0.000
24	D	25	ASP	-1	-0.793	-0.900	32.242	-0.120	-0.120	0.000	0.000	0.000	0.000
25	D	26	MET	0	-0.003	0.021	33.565	0.009	0.009	0.000	0.000	0.000	0.000
26	D	27	GLN	0	-0.025	0.001	36.543	0.015	0.015	0.000	0.000	0.000	0.000
27	D	28	ASN	0	-0.087	-0.069	38.814	0.003	0.003	0.000	0.000	0.000	0.000
28	D	29	ALA	0	-0.015	0.004	38.832	0.000	0.000	0.000	0.000	0.000	0.000
29	D	30	THR	0	-0.059	-0.038	36.032	-0.011	-0.011	0.000	0.000	0.000	0.000
30	D	31	GLY	0	0.022	0.009	37.410	0.010	0.010	0.000	0.000	0.000	0.000
31	D	32	LYS	1	0.804	0.903	32.223	0.147	0.147	0.000	0.000	0.000	0.000
32	D	33	TYR	0	0.040	0.016	27.690	-0.001	-0.001	0.000	0.000	0.000	0.000
33	D	34	VAL	0	-0.027	-0.009	32.708	0.008	0.008	0.000	0.000	0.000	0.000
34	D	35	VAL	0	-0.008	-0.009	31.563	0.006	0.006	0.000	0.000	0.000	0.000
35	D	36	LEU	0	0.002	-0.001	31.959	0.004	0.004	0.000	0.000	0.000	0.000
36	D	37	ASP	-1	-0.780	-0.847	32.126	0.069	0.069	0.000	0.000	0.000	0.000
37	D	38	VAL	0	0.024	0.019	29.566	0.001	0.001	0.000	0.000	0.000	0.000
38	D	39	ARG	1	0.826	0.922	32.034	-0.073	-0.073	0.000	0.000	0.000	0.000
39	D	40	ASN	0	-0.020	-0.027	33.460	-0.017	-0.017	0.000	0.000	0.000	0.000
40	D	41	ALA	0	-0.022	-0.005	35.900	-0.003	-0.003	0.000	0.000	0.000	0.000
41	D	42	PRO	0	0.034	0.009	37.780	-0.008	-0.008	0.000	0.000	0.000	0.000
42	D	43	ALA	0	0.017	0.015	40.880	0.001	0.001	0.000	0.000	0.000	0.000
43	D	44	GLN	0	0.036	0.024	40.015	0.006	0.006	0.000	0.000	0.000	0.000
44	D	45	VAL	0	-0.018	-0.006	42.608	-0.005	-0.005	0.000	0.000	0.000	0.000
45	D	46	LYS	1	0.862	0.917	43.940	-0.023	-0.023	0.000	0.000	0.000	0.000
46	D	47	LYS	1	0.858	0.931	37.467	-0.036	-0.036	0.000	0.000	0.000	0.000
47	D	48	ASP	-1	-0.829	-0.911	40.591	0.004	0.004	0.000	0.000	0.000	0.000
48	D	49	GLN	0	-0.006	-0.009	36.752	0.004	0.004	0.000	0.000	0.000	0.000
49	D	50	ILE	0	0.104	0.068	31.292	0.002	0.002	0.000	0.000	0.000	0.000
50	D	51	LYS	1	0.847	0.912	35.978	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	52	GLY	0	0.019	0.003	37.212	-0.004	-0.004	0.000	0.000	0.000	0.000
52	D	53	ALA	0	-0.013	0.011	35.275	-0.004	-0.004	0.000	0.000	0.000	0.000
53	D	54	ILE	0	0.027	0.011	36.718	0.008	0.008	0.000	0.000	0.000	0.000
54	D	55	ALA	0	-0.039	-0.021	36.686	0.004	0.004	0.000	0.000	0.000	0.000
55	D	56	MET	0	0.014	0.005	34.983	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	57	PRO	0	0.009	0.010	34.758	0.005	0.005	0.000	0.000	0.000	0.000
57	D	58	ALA	0	0.068	0.036	31.374	-0.005	-0.005	0.000	0.000	0.000	0.000
58	D	59	LYS	1	0.792	0.884	33.339	-0.087	-0.087	0.000	0.000	0.000	0.000
59	D	60	ASP	-1	-0.833	-0.912	35.786	0.067	0.067	0.000	0.000	0.000	0.000
60	D	61	LEU	0	0.008	0.017	31.305	-0.007	-0.007	0.000	0.000	0.000	0.000
61	D	62	ALA	0	-0.015	-0.013	34.449	-0.009	-0.009	0.000	0.000	0.000	0.000
62	D	63	THR	0	-0.048	-0.022	35.939	-0.004	-0.004	0.000	0.000	0.000	0.000
63	D	64	ARG	1	0.743	0.843	38.465	-0.024	-0.024	0.000	0.000	0.000	0.000
64	D	65	ILE	0	0.042	0.026	34.472	-0.005	-0.005	0.000	0.000	0.000	0.000
65	D	66	GLY	0	-0.024	-0.015	37.433	-0.008	-0.008	0.000	0.000	0.000	0.000
66	D	67	GLU	-1	-0.831	-0.882	39.868	0.002	0.002	0.000	0.000	0.000	0.000
67	D	68	LEU	0	-0.059	-0.018	33.898	-0.004	-0.004	0.000	0.000	0.000	0.000
68	D	69	ASP	-1	-0.784	-0.884	37.473	-0.079	-0.079	0.000	0.000	0.000	0.000
69	D	70	PRO	0	0.023	-0.008	34.705	-0.006	-0.006	0.000	0.000	0.000	0.000
70	D	71	ALA	0	-0.043	-0.007	33.860	-0.010	-0.010	0.000	0.000	0.000	0.000
71	D	72	LYS	1	0.773	0.881	34.369	0.061	0.061	0.000	0.000	0.000	0.000
72	D	73	THR	0	0.025	0.023	28.070	0.002	0.002	0.000	0.000	0.000	0.000
73	D	74	TYR	0	-0.008	-0.009	29.938	0.010	0.010	0.000	0.000	0.000	0.000
74	D	75	VAL	0	0.027	0.015	26.910	-0.008	-0.008	0.000	0.000	0.000	0.000
75	D	76	VAL	0	-0.014	0.000	26.259	0.012	0.012	0.000	0.000	0.000	0.000
76	D	77	TYR	0	-0.035	-0.036	26.822	0.001	0.001	0.000	0.000	0.000	0.000
77	D	78	ASP	-1	-0.796	-0.922	27.850	0.144	0.144	0.000	0.000	0.000	0.000
78	D	79	TRP	0	-0.033	-0.029	29.143	-0.017	-0.017	0.000	0.000	0.000	0.000
79	D	80	THR	0	0.041	0.021	23.687	0.031	0.031	0.000	0.000	0.000	0.000
80	D	81	GLY	0	-0.002	0.005	22.853	0.005	0.005	0.000	0.000	0.000	0.000
81	D	82	GLY	0	-0.011	-0.017	20.685	0.044	0.044	0.000	0.000	0.000	0.000
82	D	83	THR	0	-0.034	-0.009	21.363	0.013	0.013	0.000	0.000	0.000	0.000
83	D	84	THR	0	0.067	0.012	23.997	-0.021	-0.021	0.000	0.000	0.000	0.000
84	D	85	LEU	0	-0.008	0.013	25.288	-0.021	-0.021	0.000	0.000	0.000	0.000
85	D	86	GLY	0	0.042	0.034	25.957	-0.019	-0.019	0.000	0.000	0.000	0.000
86	D	87	LYS	1	0.905	0.938	19.156	-0.235	-0.235	0.000	0.000	0.000	0.000
87	D	88	THR	0	-0.054	-0.029	23.965	-0.015	-0.015	0.000	0.000	0.000	0.000
88	D	89	ALA	0	0.023	-0.001	26.851	-0.017	-0.017	0.000	0.000	0.000	0.000
89	D	90	LEU	0	0.012	0.016	21.895	-0.014	-0.014	0.000	0.000	0.000	0.000
90	D	91	LEU	0	0.004	0.000	23.350	-0.020	-0.020	0.000	0.000	0.000	0.000
91	D	92	VAL	0	-0.034	-0.009	25.549	-0.017	-0.017	0.000	0.000	0.000	0.000
92	D	93	LEU	0	-0.001	-0.007	28.011	-0.013	-0.013	0.000	0.000	0.000	0.000
93	D	94	LEU	0	0.018	0.000	22.456	-0.011	-0.011	0.000	0.000	0.000	0.000
94	D	95	SER	0	-0.077	-0.045	26.586	-0.011	-0.011	0.000	0.000	0.000	0.000
95	D	96	ALA	0	-0.060	-0.030	28.087	-0.005	-0.005	0.000	0.000	0.000	0.000
96	D	97	GLY	0	-0.004	0.010	29.480	-0.004	-0.004	0.000	0.000	0.000	0.000
97	D	98	PHE	0	-0.051	-0.019	30.146	-0.013	-0.013	0.000	0.000	0.000	0.000
98	D	99	GLU	-1	-0.794	-0.856	25.952	-0.221	-0.221	0.000	0.000	0.000	0.000
99	D	100	ALA	0	-0.045	-0.040	26.132	0.007	0.007	0.000	0.000	0.000	0.000
100	D	101	TYR	0	-0.028	-0.036	21.522	-0.018	-0.018	0.000	0.000	0.000	0.000
101	D	102	GLU	-1	-0.837	-0.914	21.850	0.166	0.166	0.000	0.000	0.000	0.000
102	D	103	LEU	0	-0.022	-0.032	23.215	-0.024	-0.024	0.000	0.000	0.000	0.000
103	D	104	ALA	0	-0.030	-0.008	21.260	0.037	0.037	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(D:2:ASN)