FMO DATABASE

FMODB ID: 1NN6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-489998.750431
FMO2-HF: Nuclear repulsion	458749.640144
FMO2-HF: Total energy	-31249.110286
FMO2-MP2: Total energy	-31338.540289

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.
-2.576	1.298	5.063	-3.546	-5.391	-0.009

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 : 0.004 / q_NPA : -0.001

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	-0.017	-0.023	3.796	-0.645	1.367	-0.027	-0.923	-1.063	0.006
4	A	50	TYR	0	0.021	0.013	5.962	0.293	0.293	0.000	0.000	0.000	0.000
5	A	51	VAL	0	-0.009	-0.007	9.481	0.073	0.073	0.000	0.000	0.000	0.000
6	A	52	VAL	0	-0.029	-0.008	12.725	0.034	0.034	0.000	0.000	0.000	0.000
7	A	53	ALA	0	0.052	0.037	15.547	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	54	PRO	0	0.013	-0.017	18.939	0.019	0.019	0.000	0.000	0.000	0.000
9	A	55	GLY	0	-0.058	-0.027	20.744	0.003	0.003	0.000	0.000	0.000	0.000
10	A	56	GLU	-1	-0.933	-0.962	19.243	-0.108	-0.108	0.000	0.000	0.000	0.000
11	A	57	SER	0	-0.029	-0.039	18.935	0.018	0.018	0.000	0.000	0.000	0.000
12	A	58	LEU	0	-0.005	0.015	11.363	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	59	GLU	-1	-0.907	-0.966	14.126	0.007	0.007	0.000	0.000	0.000	0.000
14	A	60	LEU	0	-0.045	-0.006	8.562	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	61	GLN	0	-0.010	-0.007	10.620	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	62	CYS	0	-0.089	-0.010	8.439	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	63	MET	0	0.036	0.015	10.411	-0.103	-0.103	0.000	0.000	0.000	0.000
18	A	64	LEU	0	0.005	-0.008	13.436	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	65	LYS	1	0.837	0.916	15.321	-0.521	-0.521	0.000	0.000	0.000	0.000
20	A	66	ASP	-1	-0.889	-0.948	18.785	0.173	0.173	0.000	0.000	0.000	0.000
21	A	67	ALA	0	-0.002	-0.010	22.231	0.018	0.018	0.000	0.000	0.000	0.000
22	A	68	ALA	0	-0.041	-0.016	18.245	0.008	0.008	0.000	0.000	0.000	0.000
23	A	69	VAL	0	0.000	0.013	19.655	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	70	ILE	0	0.006	0.000	14.216	0.040	0.040	0.000	0.000	0.000	0.000
25	A	71	SER	0	-0.072	-0.024	15.516	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	72	TRP	0	0.057	0.009	9.964	0.107	0.107	0.000	0.000	0.000	0.000
27	A	73	THR	0	-0.026	-0.011	11.399	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	74	LYS	1	0.887	0.942	11.239	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	75	ASP	-1	-0.854	-0.937	10.453	0.098	0.098	0.000	0.000	0.000	0.000
30	A	76	GLY	0	-0.025	-0.006	11.344	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	77	VAL	0	-0.026	-0.015	12.945	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	78	HIS	0	-0.012	-0.006	15.167	0.009	0.009	0.000	0.000	0.000	0.000
33	A	79	LEU	0	-0.011	0.007	13.890	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	80	GLY	0	0.006	0.000	17.672	0.020	0.020	0.000	0.000	0.000	0.000
35	A	81	PRO	0	-0.010	-0.012	20.589	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	82	ASN	0	0.028	0.042	22.107	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	83	ASN	0	0.002	-0.005	24.720	0.002	0.002	0.000	0.000	0.000	0.000
38	A	84	ARG	1	0.834	0.915	20.004	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	85	THR	0	-0.022	-0.025	18.453	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	86	VAL	0	0.016	0.006	20.052	0.003	0.003	0.000	0.000	0.000	0.000
41	A	87	LEU	0	0.016	0.003	17.473	0.004	0.004	0.000	0.000	0.000	0.000
42	A	88	ILE	0	-0.023	-0.020	18.967	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	89	GLY	0	0.025	0.030	19.313	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	90	GLU	-1	-0.860	-0.939	15.012	0.216	0.216	0.000	0.000	0.000	0.000
45	A	91	TYR	0	-0.025	-0.005	14.492	0.030	0.030	0.000	0.000	0.000	0.000
46	A	92	LEU	0	-0.013	0.001	12.920	0.004	0.004	0.000	0.000	0.000	0.000
47	A	93	GLN	0	-0.027	-0.022	15.110	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	94	ILE	0	-0.008	-0.007	15.375	0.016	0.016	0.000	0.000	0.000	0.000
49	A	95	LYS	1	0.963	0.994	18.486	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	96	GLY	0	-0.027	-0.016	21.263	0.010	0.010	0.000	0.000	0.000	0.000
51	A	97	ALA	0	-0.012	0.018	17.719	0.008	0.008	0.000	0.000	0.000	0.000
52	A	98	THR	0	-0.009	-0.004	19.190	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	99	PRO	0	0.125	0.041	17.396	0.004	0.004	0.000	0.000	0.000	0.000
54	A	100	ARG	1	0.911	0.967	16.498	0.003	0.003	0.000	0.000	0.000	0.000
55	A	101	ASP	-1	-0.826	-0.911	15.972	0.013	0.013	0.000	0.000	0.000	0.000
56	A	102	SER	0	-0.004	0.038	12.444	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	103	GLY	0	-0.002	0.000	10.624	0.050	0.050	0.000	0.000	0.000	0.000
58	A	104	LEU	0	-0.013	-0.007	4.117	-0.227	-0.111	-0.001	-0.016	-0.099	0.000
59	A	105	TYR	0	-0.025	-0.034	7.605	0.075	0.075	0.000	0.000	0.000	0.000
60	A	106	ALA	0	0.013	0.005	6.763	0.295	0.295	0.000	0.000	0.000	0.000
61	A	108	THR	0	0.021	-0.004	10.061	0.225	0.225	0.000	0.000	0.000	0.000
62	A	109	ALA	0	0.001	-0.001	12.646	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	110	ALA	0	0.000	-0.003	15.111	0.030	0.030	0.000	0.000	0.000	0.000
64	A	111	ARG	1	0.844	0.916	18.027	-0.354	-0.354	0.000	0.000	0.000	0.000
65	A	112	THR	0	-0.042	-0.024	21.322	0.013	0.013	0.000	0.000	0.000	0.000
66	A	113	VAL	0	-0.026	0.008	21.756	0.002	0.002	0.000	0.000	0.000	0.000
67	A	114	ASP	-1	-0.819	-0.908	18.091	0.430	0.430	0.000	0.000	0.000	0.000
68	A	115	SER	0	0.038	-0.009	16.352	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	116	GLU	-1	-0.925	-0.944	11.331	0.871	0.871	0.000	0.000	0.000	0.000
70	A	117	THR	0	-0.001	-0.001	8.185	-0.162	-0.162	0.000	0.000	0.000	0.000
71	A	118	TRP	0	-0.012	0.012	6.072	0.418	0.418	0.000	0.000	0.000	0.000
72	A	119	ILE	0	0.005	-0.009	2.038	-1.327	-1.897	4.645	-1.294	-2.780	-0.001
73	A	120	PHE	0	0.046	0.014	2.775	-1.893	0.177	0.446	-1.284	-1.232	-0.014
74	A	121	MET	0	-0.045	-0.013	3.910	0.100	0.346	0.000	-0.029	-0.217	0.000
75	A	122	VAL	0	0.016	0.013	5.484	-0.245	-0.245	0.000	0.000	0.000	0.000
76	A	123	ASN	0	-0.047	-0.041	9.172	0.095	0.095	0.000	0.000	0.000	0.000
77	A	124	VAL	0	0.020	-0.005	11.482	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	125	THR	0	-0.020	-0.012	15.002	0.038	0.038	0.000	0.000	0.000	0.000
79	A	126	ASP	-1	-0.841	-0.932	17.308	-0.163	-0.163	0.000	0.000	0.000	0.000
80	A	127	ALA	0	-0.107	-0.044	17.463	-0.007	-0.007	0.000	0.000	0.000	0.000

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