FMO DATABASE

FMODB ID: G55Y1

Calculation Name: 4HWU-A-Xray372

Preferred Name: Fibroblast growth factor receptor

Target Type: PROTEIN FAMILY

Ligand Name:

ligand 3-letter code:

PDB ID: 4HWU

Chain ID: A

ChEMBL ID: CHEMBL2111391

UniProt ID: P21803

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	80
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-490392.577722
FMO2-HF: Nuclear repulsion	459142.955982
FMO2-HF: Total energy	-31249.621739
FMO2-MP2: Total energy	-31339.053044

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:47:PRO)

Summations of interaction energy for fragment #1(A:47:PRO)

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.
-2.978	1.442	4.563	-3.49	-5.492	-0.011

Interaction energy analysis for fragmet #1(A:47:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.000

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	49	ALA	0	-0.017	-0.024	3.796	-0.625	1.389	-0.027	-0.932	-1.054	0.006
4	A	50	TYR	0	-0.023	-0.012	5.530	0.382	0.382	0.000	0.000	0.000	0.000
5	A	51	VAL	0	-0.003	-0.002	9.501	0.077	0.077	0.000	0.000	0.000	0.000
6	A	52	VAL	0	-0.028	-0.011	12.678	0.039	0.039	0.000	0.000	0.000	0.000
7	A	53	ALA	0	0.056	0.041	15.533	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	54	PRO	0	0.017	-0.015	18.916	0.020	0.020	0.000	0.000	0.000	0.000
9	A	55	GLY	0	-0.069	-0.033	20.746	0.004	0.004	0.000	0.000	0.000	0.000
10	A	56	GLU	-1	-0.929	-0.959	19.343	-0.122	-0.122	0.000	0.000	0.000	0.000
11	A	57	SER	0	-0.049	-0.043	18.956	0.023	0.023	0.000	0.000	0.000	0.000
12	A	58	LEU	0	-0.003	0.011	11.415	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	59	GLU	-1	-0.901	-0.948	14.132	0.001	0.001	0.000	0.000	0.000	0.000
14	A	60	LEU	0	-0.050	-0.010	8.515	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	61	GLN	0	-0.042	-0.033	10.617	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	62	CYS	0	-0.094	-0.011	8.409	-0.117	-0.117	0.000	0.000	0.000	0.000
17	A	63	MET	0	0.044	0.026	10.580	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	64	LEU	0	-0.005	-0.013	13.423	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	65	LYS	1	0.782	0.881	15.254	-0.575	-0.575	0.000	0.000	0.000	0.000
20	A	66	ASP	-1	-0.867	-0.942	18.769	0.183	0.183	0.000	0.000	0.000	0.000
21	A	67	ALA	0	-0.022	-0.019	22.216	0.020	0.020	0.000	0.000	0.000	0.000
22	A	68	ALA	0	-0.054	-0.013	18.137	0.009	0.009	0.000	0.000	0.000	0.000
23	A	69	VAL	0	0.008	0.014	19.645	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	70	ILE	0	-0.012	-0.013	14.046	0.041	0.041	0.000	0.000	0.000	0.000
25	A	71	SER	0	-0.065	-0.020	15.498	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	72	TRP	0	0.053	0.008	9.877	0.109	0.109	0.000	0.000	0.000	0.000
27	A	73	THR	0	-0.018	-0.010	11.571	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	74	LYS	1	0.854	0.909	11.094	0.015	0.015	0.000	0.000	0.000	0.000
29	A	75	ASP	-1	-0.830	-0.912	10.310	0.069	0.069	0.000	0.000	0.000	0.000
30	A	76	GLY	0	-0.018	0.000	11.260	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	77	VAL	0	-0.032	-0.014	12.882	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	78	HIS	0	-0.020	-0.006	15.069	0.006	0.006	0.000	0.000	0.000	0.000
33	A	79	LEU	0	0.000	0.011	13.852	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	80	GLY	0	0.015	0.002	17.564	0.021	0.021	0.000	0.000	0.000	0.000
35	A	81	PRO	0	-0.020	-0.018	20.602	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	82	ASN	0	0.002	-0.002	21.302	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	83	ASN	0	-0.001	-0.002	24.734	0.003	0.003	0.000	0.000	0.000	0.000
38	A	84	ARG	1	0.736	0.836	20.069	0.010	0.010	0.000	0.000	0.000	0.000
39	A	85	THR	0	-0.017	-0.002	18.486	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	86	VAL	0	0.016	0.008	20.061	0.004	0.004	0.000	0.000	0.000	0.000
41	A	87	LEU	0	0.014	0.005	17.394	0.003	0.003	0.000	0.000	0.000	0.000
42	A	88	ILE	0	-0.026	-0.020	18.974	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	89	GLY	0	0.034	0.030	19.313	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	90	GLU	-1	-0.805	-0.903	15.118	0.204	0.204	0.000	0.000	0.000	0.000
45	A	91	TYR	0	-0.046	-0.015	14.491	0.022	0.022	0.000	0.000	0.000	0.000
46	A	92	LEU	0	-0.013	0.002	13.234	0.006	0.006	0.000	0.000	0.000	0.000
47	A	93	GLN	0	0.019	0.001	15.121	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	94	ILE	0	-0.002	-0.009	15.643	0.017	0.017	0.000	0.000	0.000	0.000
49	A	95	LYS	1	0.901	0.959	18.503	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	96	GLY	0	0.018	0.001	21.281	0.012	0.012	0.000	0.000	0.000	0.000
51	A	97	ALA	0	-0.015	0.020	17.766	0.011	0.011	0.000	0.000	0.000	0.000
52	A	98	THR	0	0.003	-0.022	19.277	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	99	PRO	0	0.130	0.050	17.401	0.003	0.003	0.000	0.000	0.000	0.000
54	A	100	ARG	1	0.919	0.983	16.535	0.015	0.015	0.000	0.000	0.000	0.000
55	A	101	ASP	-1	-0.788	-0.843	16.203	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	102	SER	0	0.019	0.020	12.424	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	103	GLY	0	-0.007	0.005	10.683	0.054	0.054	0.000	0.000	0.000	0.000
58	A	104	LEU	0	-0.031	-0.018	3.919	-0.249	-0.119	0.000	-0.021	-0.109	0.000
59	A	105	TYR	0	-0.015	-0.025	7.434	0.088	0.088	0.000	0.000	0.000	0.000
60	A	106	ALA	0	0.001	0.001	6.646	0.289	0.289	0.000	0.000	0.000	0.000
61	A	108	THR	0	0.035	0.002	10.055	0.222	0.222	0.000	0.000	0.000	0.000
62	A	109	ALA	0	-0.007	-0.006	12.639	-0.131	-0.131	0.000	0.000	0.000	0.000
63	A	110	ALA	0	0.001	0.000	15.100	0.036	0.036	0.000	0.000	0.000	0.000
64	A	111	ARG	1	0.838	0.900	18.016	-0.379	-0.379	0.000	0.000	0.000	0.000
65	A	112	THR	0	-0.027	-0.020	21.308	0.015	0.015	0.000	0.000	0.000	0.000
66	A	113	VAL	0	-0.038	-0.004	22.036	0.002	0.002	0.000	0.000	0.000	0.000
67	A	114	ASP	-1	-0.789	-0.881	18.051	0.461	0.461	0.000	0.000	0.000	0.000
68	A	115	SER	0	0.068	0.009	15.295	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	116	GLU	-1	-0.887	-0.915	11.422	0.874	0.874	0.000	0.000	0.000	0.000
70	A	117	THR	0	-0.009	-0.012	8.149	-0.167	-0.167	0.000	0.000	0.000	0.000
71	A	118	TRP	0	-0.028	0.001	6.061	0.443	0.443	0.000	0.000	0.000	0.000
72	A	119	ILE	0	0.005	-0.006	2.138	-1.564	-1.690	4.168	-1.198	-2.844	-0.002
73	A	120	PHE	0	0.060	0.017	2.779	-2.078	0.091	0.422	-1.312	-1.279	-0.015
74	A	121	MET	0	-0.045	-0.010	3.956	0.128	0.361	0.000	-0.027	-0.206	0.000
75	A	122	VAL	0	0.021	0.015	5.534	-0.257	-0.257	0.000	0.000	0.000	0.000
76	A	123	ASN	0	-0.033	-0.036	9.205	0.103	0.103	0.000	0.000	0.000	0.000
77	A	124	VAL	0	0.019	0.006	11.472	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	125	THR	0	-0.020	-0.014	14.827	0.040	0.040	0.000	0.000	0.000	0.000
79	A	126	ASP	-1	-0.834	-0.926	17.275	-0.183	-0.183	0.000	0.000	0.000	0.000
80	A	127	ALA	0	-0.110	-0.045	17.721	-0.028	-0.028	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:47:PRO)