FMO DATABASE

FMODB ID: 66M5Z

Calculation Name: 1F39-A-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: 1F39

Chain ID: A

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: P03034

Base Structure: X-ray

Registration Date: 2023-06-20

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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-692704.083953
FMO2-HF: Nuclear repulsion	653513.46944
FMO2-HF: Total energy	-39190.614513
FMO2-MP2: Total energy	-39301.800102

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:136:ALA)

Summations of interaction energy for fragment #1(A:136:ALA)

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.
-8.513	-3.042	4.178	-4.331	-5.319	-0.018

Interaction energy analysis for fragmet #1(A:136:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / 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	138	ALA	0	-0.028	-0.026	3.799	-1.338	0.665	-0.017	-1.124	-0.862	0.006
4	A	139	SER	0	-0.024	-0.044	6.353	0.662	0.662	0.000	0.000	0.000	0.000
5	A	140	ALA	0	-0.072	-0.028	2.788	0.177	0.616	0.239	-0.192	-0.486	-0.001
6	A	141	PHE	0	-0.029	-0.012	4.771	0.070	0.078	-0.001	-0.003	-0.004	0.000
7	A	142	TRP	0	-0.001	-0.006	6.758	0.299	0.299	0.000	0.000	0.000	0.000
8	A	143	LEU	0	-0.023	-0.004	9.044	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	144	GLU	-1	-0.889	-0.948	12.435	0.230	0.230	0.000	0.000	0.000	0.000
10	A	145	VAL	0	-0.113	-0.060	15.240	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	146	GLU	-1	-0.866	-0.919	17.323	0.074	0.074	0.000	0.000	0.000	0.000
12	A	147	GLY	0	-0.049	-0.026	20.751	0.000	0.000	0.000	0.000	0.000	0.000
13	A	148	ASN	0	0.025	-0.010	22.666	0.025	0.025	0.000	0.000	0.000	0.000
14	A	149	SER	0	-0.020	-0.007	22.413	0.011	0.011	0.000	0.000	0.000	0.000
15	A	150	MET	0	0.011	0.034	17.350	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	151	THR	0	0.006	0.015	20.485	0.026	0.026	0.000	0.000	0.000	0.000
17	A	152	ALA	0	-0.002	-0.005	22.522	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	153	PRO	0	0.011	0.003	24.266	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	154	THR	0	0.026	-0.003	26.930	0.017	0.017	0.000	0.000	0.000	0.000
20	A	155	GLY	0	0.000	0.006	27.192	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	156	SER	0	-0.059	-0.012	25.131	0.002	0.002	0.000	0.000	0.000	0.000
22	A	157	LYS	1	0.938	0.983	20.576	-0.359	-0.359	0.000	0.000	0.000	0.000
23	A	158	PRO	0	-0.001	-0.018	16.891	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	159	SER	0	-0.008	-0.017	18.503	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	160	PHE	0	0.016	0.001	13.748	0.040	0.040	0.000	0.000	0.000	0.000
26	A	161	PRO	0	-0.039	-0.023	18.137	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	162	ASP	-1	-0.834	-0.895	19.336	0.175	0.175	0.000	0.000	0.000	0.000
28	A	163	GLY	0	0.053	0.027	19.739	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	164	MET	0	-0.108	-0.029	14.572	0.010	0.010	0.000	0.000	0.000	0.000
30	A	165	LEU	0	0.059	0.042	11.843	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	166	ILE	0	-0.035	-0.025	10.311	0.125	0.125	0.000	0.000	0.000	0.000
32	A	167	LEU	0	-0.015	-0.004	2.791	-0.499	-0.116	0.339	-0.184	-0.539	0.000
33	A	168	VAL	0	0.009	-0.003	7.031	0.337	0.337	0.000	0.000	0.000	0.000
34	A	169	ASP	-1	-0.713	-0.832	2.426	-5.345	-3.841	2.254	-2.036	-1.722	-0.022
35	A	170	PRO	0	0.008	-0.016	5.400	0.167	0.167	0.000	0.000	0.000	0.000
36	A	171	GLU	-1	-0.907	-0.920	5.959	-1.870	-1.870	0.000	0.000	0.000	0.000
37	A	172	GLN	0	-0.106	-0.047	2.625	-0.866	-0.157	0.236	-0.372	-0.573	0.000
38	A	173	ALA	0	0.015	0.004	7.382	0.078	0.078	0.000	0.000	0.000	0.000
39	A	174	VAL	0	-0.022	-0.010	10.607	0.161	0.161	0.000	0.000	0.000	0.000
40	A	175	GLU	-1	-0.922	-0.958	12.708	0.112	0.112	0.000	0.000	0.000	0.000
41	A	176	PRO	0	-0.036	-0.035	15.510	0.032	0.032	0.000	0.000	0.000	0.000
42	A	177	GLY	0	-0.078	-0.047	17.858	0.016	0.016	0.000	0.000	0.000	0.000
43	A	178	ASP	-1	-0.781	-0.871	12.506	0.762	0.762	0.000	0.000	0.000	0.000
44	A	179	PHE	0	-0.014	-0.024	12.732	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	180	CYS	0	-0.039	-0.006	11.893	0.056	0.056	0.000	0.000	0.000	0.000
46	A	181	ILE	0	0.054	0.034	11.966	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	182	ALA	0	-0.013	-0.014	14.152	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	183	ARG	1	0.824	0.891	17.041	0.076	0.076	0.000	0.000	0.000	0.000
49	A	184	LEU	0	0.006	-0.013	19.463	0.002	0.002	0.000	0.000	0.000	0.000
50	A	185	GLY	0	0.047	0.016	23.092	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	186	GLY	0	-0.040	-0.003	26.407	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	187	ASP	-1	-0.868	-0.919	22.835	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	188	GLU	-1	-0.875	-0.929	21.838	0.018	0.018	0.000	0.000	0.000	0.000
54	A	189	PHE	0	0.004	-0.017	14.494	0.004	0.004	0.000	0.000	0.000	0.000
55	A	190	THR	0	0.014	0.012	18.302	0.022	0.022	0.000	0.000	0.000	0.000
56	A	191	PHE	0	0.057	0.032	13.881	0.004	0.004	0.000	0.000	0.000	0.000
57	A	192	LYS	1	0.832	0.893	16.593	-0.207	-0.207	0.000	0.000	0.000	0.000
58	A	193	LYS	1	0.947	0.995	16.363	-0.294	-0.294	0.000	0.000	0.000	0.000
59	A	194	LEU	0	0.034	0.039	16.566	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	195	ILE	0	-0.011	-0.012	18.430	0.030	0.030	0.000	0.000	0.000	0.000
61	A	196	ARG	1	0.938	0.954	21.400	-0.132	-0.132	0.000	0.000	0.000	0.000
62	A	197	ASP	-1	-0.870	-0.907	24.056	0.128	0.128	0.000	0.000	0.000	0.000
63	A	198	SER	0	-0.023	-0.031	27.730	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	199	GLY	0	-0.040	-0.021	27.954	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	200	GLN	0	-0.023	-0.007	27.413	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	201	VAL	0	0.023	0.011	20.944	0.016	0.016	0.000	0.000	0.000	0.000
67	A	202	PHE	0	-0.010	-0.001	23.113	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	203	LEU	0	0.013	0.012	18.664	0.023	0.023	0.000	0.000	0.000	0.000
69	A	204	GLN	0	-0.024	-0.047	21.172	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	205	PRO	0	0.050	0.025	21.133	0.033	0.033	0.000	0.000	0.000	0.000
71	A	206	LEU	0	-0.021	-0.017	18.591	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	207	ASN	0	-0.005	0.013	22.938	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	208	PRO	0	0.011	-0.020	25.909	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	209	GLN	0	-0.045	-0.013	29.050	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	210	TYR	0	-0.013	-0.001	26.667	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	211	PRO	0	0.002	0.007	28.562	0.006	0.006	0.000	0.000	0.000	0.000
77	A	212	MET	0	-0.006	-0.006	26.019	0.014	0.014	0.000	0.000	0.000	0.000
78	A	213	ILE	0	-0.004	-0.008	24.260	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	214	PRO	0	-0.004	0.003	24.716	0.009	0.009	0.000	0.000	0.000	0.000
80	A	215	CYS	0	-0.011	-0.008	21.203	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	216	ASN	0	-0.025	-0.026	23.844	0.004	0.004	0.000	0.000	0.000	0.000
82	A	217	GLU	-1	-0.878	-0.943	24.282	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	218	SER	0	-0.051	-0.019	25.007	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	219	CYS	0	-0.060	-0.007	20.557	0.003	0.003	0.000	0.000	0.000	0.000
85	A	220	SER	0	0.033	0.018	18.529	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	221	VAL	0	-0.001	-0.006	13.071	0.019	0.019	0.000	0.000	0.000	0.000
87	A	222	VAL	0	-0.025	-0.007	12.147	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	223	GLY	0	0.045	0.009	9.448	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	224	LYS	1	0.840	0.926	7.439	-0.933	-0.933	0.000	0.000	0.000	0.000
90	A	225	VAL	0	-0.044	-0.017	7.422	0.098	0.098	0.000	0.000	0.000	0.000
91	A	226	ILE	0	-0.037	-0.031	2.518	-0.467	-0.042	1.128	-0.420	-1.133	-0.001
92	A	227	ALA	0	-0.023	-0.007	5.721	0.340	0.340	0.000	0.000	0.000	0.000
93	A	228	SER	0	-0.030	-0.034	7.526	-0.290	-0.290	0.000	0.000	0.000	0.000
94	A	229	GLN	0	-0.021	0.001	9.878	0.169	0.169	0.000	0.000	0.000	0.000
95	A	230	TRP	0	0.024	0.008	12.900	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	231	PRO	0	0.057	0.039	15.343	0.030	0.030	0.000	0.000	0.000	0.000
97	A	232	GLU	-1	-0.901	-0.937	15.514	0.179	0.179	0.000	0.000	0.000	0.000
98	A	233	GLU	-1	-0.867	-0.955	17.870	0.142	0.142	0.000	0.000	0.000	0.000
99	A	234	THR	0	-0.088	-0.051	19.072	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	235	PHE	0	-0.066	-0.037	17.884	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	236	GLY	0	-0.083	-0.025	23.029	-0.023	-0.023	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:136:ALA)