FMO DATABASE

FMODB ID: 899NY

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	OptAll
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	-490649.455945
FMO2-HF: Nuclear repulsion	459399.673549
FMO2-HF: Total energy	-31249.782396
FMO2-MP2: Total energy	-31339.207376

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.
-2.899	1.757	2.947	-3.115	-4.489	-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 : 0.003 / 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	49	ALA	0	-0.036	-0.024	3.852	-0.618	0.987	-0.012	-0.764	-0.829	0.004
4	A	50	TYR	0	-0.027	-0.035	6.027	0.418	0.418	0.000	0.000	0.000	0.000
5	A	51	VAL	0	0.005	0.002	9.635	0.121	0.121	0.000	0.000	0.000	0.000
6	A	52	VAL	0	-0.020	-0.011	12.522	0.042	0.042	0.000	0.000	0.000	0.000
7	A	53	ALA	0	0.059	0.040	15.653	0.005	0.005	0.000	0.000	0.000	0.000
8	A	54	PRO	0	0.012	-0.015	19.138	0.015	0.015	0.000	0.000	0.000	0.000
9	A	55	GLY	0	-0.061	-0.024	21.020	0.004	0.004	0.000	0.000	0.000	0.000
10	A	56	GLU	-1	-0.902	-0.957	19.850	-0.154	-0.154	0.000	0.000	0.000	0.000
11	A	57	SER	0	-0.057	-0.038	19.525	0.024	0.024	0.000	0.000	0.000	0.000
12	A	58	LEU	0	-0.005	0.018	11.875	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	59	GLU	-1	-0.900	-0.945	14.605	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	60	LEU	0	-0.042	-0.011	8.762	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	61	GLN	0	-0.045	-0.032	10.959	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	62	CYS	0	-0.069	0.000	8.555	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	63	MET	0	0.022	0.012	10.814	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	64	LEU	0	-0.014	-0.007	13.600	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	65	LYS	1	0.797	0.875	15.269	-0.543	-0.543	0.000	0.000	0.000	0.000
20	A	66	ASP	-1	-0.844	-0.932	18.922	0.170	0.170	0.000	0.000	0.000	0.000
21	A	67	ALA	0	-0.038	-0.021	22.193	0.024	0.024	0.000	0.000	0.000	0.000
22	A	68	ALA	0	-0.047	-0.002	18.465	0.006	0.006	0.000	0.000	0.000	0.000
23	A	69	VAL	0	-0.001	0.007	20.233	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	70	ILE	0	-0.002	-0.005	14.286	0.046	0.046	0.000	0.000	0.000	0.000
25	A	71	SER	0	-0.071	-0.024	15.684	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	72	TRP	0	0.052	0.005	10.111	0.094	0.094	0.000	0.000	0.000	0.000
27	A	73	THR	0	-0.033	-0.022	11.532	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	74	LYS	1	0.869	0.915	10.883	0.058	0.058	0.000	0.000	0.000	0.000
29	A	75	ASP	-1	-0.849	-0.915	10.196	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	76	GLY	0	-0.014	0.003	11.252	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	77	VAL	0	-0.040	-0.013	12.760	0.001	0.001	0.000	0.000	0.000	0.000
32	A	78	HIS	0	0.003	-0.001	14.882	0.004	0.004	0.000	0.000	0.000	0.000
33	A	79	LEU	0	0.000	0.008	13.710	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	80	GLY	0	0.013	0.000	17.574	0.022	0.022	0.000	0.000	0.000	0.000
35	A	81	PRO	0	-0.016	-0.011	20.712	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	82	ASN	0	-0.007	0.002	21.497	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	83	ASN	0	-0.003	-0.013	24.922	0.001	0.001	0.000	0.000	0.000	0.000
38	A	84	ARG	1	0.723	0.841	20.145	0.057	0.057	0.000	0.000	0.000	0.000
39	A	85	THR	0	0.007	0.001	18.680	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	86	VAL	0	-0.006	-0.006	20.109	0.011	0.011	0.000	0.000	0.000	0.000
41	A	87	LEU	0	0.025	0.018	17.483	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	88	ILE	0	-0.020	-0.016	19.175	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	89	GLY	0	0.022	0.018	19.485	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	90	GLU	-1	-0.783	-0.884	15.380	0.146	0.146	0.000	0.000	0.000	0.000
45	A	91	TYR	0	-0.049	-0.031	14.705	0.021	0.021	0.000	0.000	0.000	0.000
46	A	92	LEU	0	-0.033	-0.012	13.497	0.019	0.019	0.000	0.000	0.000	0.000
47	A	93	GLN	0	0.016	0.007	15.420	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	94	ILE	0	0.001	-0.010	15.519	0.025	0.025	0.000	0.000	0.000	0.000
49	A	95	LYS	1	0.914	0.952	18.613	0.009	0.009	0.000	0.000	0.000	0.000
50	A	96	GLY	0	0.026	0.013	21.475	0.013	0.013	0.000	0.000	0.000	0.000
51	A	97	ALA	0	-0.017	0.022	17.874	0.011	0.011	0.000	0.000	0.000	0.000
52	A	98	THR	0	-0.008	-0.037	19.131	0.003	0.003	0.000	0.000	0.000	0.000
53	A	99	PRO	0	0.113	0.048	17.260	0.000	0.000	0.000	0.000	0.000	0.000
54	A	100	ARG	1	0.896	0.960	16.290	0.049	0.049	0.000	0.000	0.000	0.000
55	A	101	ASP	-1	-0.785	-0.835	16.234	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	102	SER	0	0.034	0.025	12.153	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	103	GLY	0	0.003	0.008	10.458	0.077	0.077	0.000	0.000	0.000	0.000
58	A	104	LEU	0	-0.027	-0.009	3.621	-0.352	-0.157	0.004	-0.040	-0.159	0.000
59	A	105	TYR	0	-0.011	-0.030	7.263	0.156	0.156	0.000	0.000	0.000	0.000
60	A	106	ALA	0	-0.016	-0.004	6.710	0.223	0.223	0.000	0.000	0.000	0.000
61	A	108	THR	0	0.053	0.019	10.196	0.280	0.280	0.000	0.000	0.000	0.000
62	A	109	ALA	0	0.010	0.025	12.925	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	110	ALA	0	0.004	0.001	15.476	0.042	0.042	0.000	0.000	0.000	0.000
64	A	111	ARG	1	0.832	0.885	18.357	-0.354	-0.354	0.000	0.000	0.000	0.000
65	A	112	THR	0	-0.032	-0.025	21.847	0.017	0.017	0.000	0.000	0.000	0.000
66	A	113	VAL	0	-0.025	0.005	22.597	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	114	ASP	-1	-0.806	-0.883	18.147	0.440	0.440	0.000	0.000	0.000	0.000
68	A	115	SER	0	0.050	0.005	15.458	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	116	GLU	-1	-0.881	-0.909	11.442	0.850	0.850	0.000	0.000	0.000	0.000
70	A	117	THR	0	-0.008	-0.030	8.193	-0.144	-0.144	0.000	0.000	0.000	0.000
71	A	118	TRP	0	-0.045	-0.019	6.312	0.395	0.395	0.000	0.000	0.000	0.000
72	A	119	ILE	0	-0.005	-0.017	2.217	-1.760	-0.993	2.660	-1.100	-2.327	-0.003
73	A	120	PHE	0	0.037	0.007	2.888	-1.934	-0.104	0.294	-1.179	-0.946	-0.012
74	A	121	MET	0	-0.033	-0.007	3.840	0.239	0.498	0.001	-0.032	-0.228	0.000
75	A	122	VAL	0	0.029	0.023	5.496	-0.220	-0.220	0.000	0.000	0.000	0.000
76	A	123	ASN	0	-0.063	-0.049	9.253	0.103	0.103	0.000	0.000	0.000	0.000
77	A	124	VAL	0	0.039	0.019	11.652	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	125	THR	0	-0.012	-0.017	14.975	0.048	0.048	0.000	0.000	0.000	0.000
79	A	126	ASP	-1	-0.845	-0.924	17.413	-0.223	-0.223	0.000	0.000	0.000	0.000
80	A	127	ALA	0	-0.118	-0.050	17.454	-0.043	-0.043	0.000	0.000	0.000	0.000

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