FMO DATABASE

FMODB ID: 4YJKN

Calculation Name: 1XR0-B-Other547

Preferred Name: Fibroblast growth factor receptor 1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XR0

Chain ID: B

ChEMBL ID: CHEMBL3650

UniProt ID: P11362

Base Structure: SolutionNMR

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	129
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1031397.896486
FMO2-HF: Nuclear repulsion	977755.411925
FMO2-HF: Total energy	-53642.484561
FMO2-MP2: Total energy	-53795.212532

3D Structure Molmil

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:8:MET)

Summations of interaction energy for fragment #1(A:8:MET)

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.
-34.892	-32.227	0.055	-1.379	-1.34	-0.004

Interaction energy analysis for fragmet #1(A:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.907

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	10	SER	0	-0.040	-0.028	3.164	-3.757	-1.092	0.055	-1.379	-1.340	-0.004
4	A	11	ASP	-1	-0.877	-0.944	5.807	-24.235	-24.235	0.000	0.000	0.000	0.000
5	A	12	THR	0	-0.013	0.002	8.021	1.448	1.448	0.000	0.000	0.000	0.000
6	A	13	VAL	0	0.013	0.018	5.416	1.953	1.953	0.000	0.000	0.000	0.000
7	A	14	PRO	0	0.004	0.015	5.821	-3.766	-3.766	0.000	0.000	0.000	0.000
8	A	15	ASP	-1	-0.898	-0.979	5.053	-41.561	-41.561	0.000	0.000	0.000	0.000
9	A	16	ASN	0	-0.051	-0.015	6.795	0.674	0.674	0.000	0.000	0.000	0.000
10	A	17	HIS	1	0.897	0.948	7.158	34.199	34.199	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.951	0.981	9.556	23.188	23.188	0.000	0.000	0.000	0.000
12	A	19	ASN	0	0.058	0.026	12.955	0.203	0.203	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.909	0.960	13.375	21.114	21.114	0.000	0.000	0.000	0.000
14	A	21	PHE	0	0.051	0.024	18.546	0.269	0.269	0.000	0.000	0.000	0.000
15	A	22	LYS	1	0.894	0.945	21.441	12.952	12.952	0.000	0.000	0.000	0.000
16	A	23	VAL	0	-0.019	-0.005	22.900	0.513	0.513	0.000	0.000	0.000	0.000
17	A	24	ILE	0	0.014	0.008	25.558	-0.352	-0.352	0.000	0.000	0.000	0.000
18	A	25	ASN	0	0.010	-0.002	27.754	0.102	0.102	0.000	0.000	0.000	0.000
19	A	26	VAL	0	-0.014	-0.014	29.323	0.137	0.137	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.860	-0.938	33.148	-8.799	-8.799	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.969	-0.994	36.035	-7.930	-7.930	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.931	-0.951	39.154	-7.408	-7.408	0.000	0.000	0.000	0.000
23	A	30	GLY	0	0.013	0.014	36.829	0.035	0.035	0.000	0.000	0.000	0.000
24	A	31	ASN	0	-0.073	-0.051	37.040	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	32	GLU	-1	-0.891	-0.935	32.192	-9.095	-9.095	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.022	0.012	30.710	0.089	0.089	0.000	0.000	0.000	0.000
27	A	34	GLY	0	-0.004	-0.017	27.903	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	35	SER	0	-0.044	-0.028	23.451	0.151	0.151	0.000	0.000	0.000	0.000
29	A	36	GLY	0	-0.022	0.001	21.965	-0.353	-0.353	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.119	-0.060	17.146	0.108	0.108	0.000	0.000	0.000	0.000
31	A	38	MET	0	0.044	0.042	19.535	-0.806	-0.806	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.859	-0.941	13.426	-22.734	-22.734	0.000	0.000	0.000	0.000
33	A	40	LEU	0	-0.001	0.006	17.921	0.370	0.370	0.000	0.000	0.000	0.000
34	A	41	THR	0	-0.029	-0.010	13.645	-0.318	-0.318	0.000	0.000	0.000	0.000
35	A	42	ASP	-1	-0.833	-0.906	13.323	-20.619	-20.619	0.000	0.000	0.000	0.000
36	A	43	THR	0	-0.049	-0.035	16.101	0.584	0.584	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.876	-0.925	16.413	-16.748	-16.748	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.037	0.030	17.974	-0.434	-0.434	0.000	0.000	0.000	0.000
39	A	46	ILE	0	-0.006	-0.013	14.294	0.615	0.615	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.032	0.024	18.368	-0.231	-0.231	0.000	0.000	0.000	0.000
41	A	48	TYR	0	-0.116	-0.077	13.334	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	49	THR	0	0.058	0.019	19.125	0.786	0.786	0.000	0.000	0.000	0.000
43	A	50	ARG	1	0.993	0.981	20.623	12.880	12.880	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.903	0.964	12.739	20.977	20.977	0.000	0.000	0.000	0.000
45	A	52	ARG	1	0.902	0.936	17.144	14.518	14.518	0.000	0.000	0.000	0.000
46	A	53	ASP	-1	-0.850	-0.906	18.416	-14.319	-14.319	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.016	-0.018	17.147	-0.722	-0.722	0.000	0.000	0.000	0.000
48	A	55	VAL	0	-0.015	0.001	19.320	0.084	0.084	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.849	0.937	16.805	17.683	17.683	0.000	0.000	0.000	0.000
50	A	57	TRP	0	0.022	0.004	20.568	0.282	0.282	0.000	0.000	0.000	0.000
51	A	58	HIS	0	0.058	0.031	21.032	-0.823	-0.823	0.000	0.000	0.000	0.000
52	A	59	TYR	0	-0.001	-0.032	18.791	0.835	0.835	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.050	0.028	23.452	0.431	0.431	0.000	0.000	0.000	0.000
54	A	61	CYS	0	-0.142	-0.073	26.006	0.378	0.378	0.000	0.000	0.000	0.000
55	A	62	LEU	0	0.006	0.010	26.681	0.233	0.233	0.000	0.000	0.000	0.000
56	A	63	ARG	1	0.896	0.950	29.540	8.869	8.869	0.000	0.000	0.000	0.000
57	A	64	ARG	1	0.873	0.917	33.255	8.669	8.669	0.000	0.000	0.000	0.000
58	A	65	TYR	0	-0.034	-0.018	28.592	-0.143	-0.143	0.000	0.000	0.000	0.000
59	A	66	GLY	0	0.086	0.039	32.607	0.213	0.213	0.000	0.000	0.000	0.000
60	A	67	TYR	0	-0.052	-0.018	31.945	-0.363	-0.363	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.862	-0.916	33.981	-7.957	-7.957	0.000	0.000	0.000	0.000
62	A	69	SER	0	0.012	0.002	35.361	-0.120	-0.120	0.000	0.000	0.000	0.000
63	A	70	ASN	0	-0.001	-0.012	31.607	-0.540	-0.540	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.001	0.010	32.256	-0.210	-0.210	0.000	0.000	0.000	0.000
65	A	72	PHE	0	0.020	0.000	26.085	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	73	SER	0	-0.042	-0.038	30.658	0.108	0.108	0.000	0.000	0.000	0.000
67	A	74	PHE	0	0.022	-0.007	25.730	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.786	-0.862	31.066	-9.109	-9.109	0.000	0.000	0.000	0.000
69	A	76	SER	0	0.024	0.019	29.077	-0.305	-0.305	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.087	0.041	31.198	0.201	0.201	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.928	0.949	31.520	8.376	8.376	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.962	0.984	26.496	11.498	11.498	0.000	0.000	0.000	0.000
73	A	80	CYS	0	-0.040	-0.022	25.914	0.076	0.076	0.000	0.000	0.000	0.000
74	A	81	GLN	0	0.001	-0.012	23.012	0.341	0.341	0.000	0.000	0.000	0.000
75	A	82	THR	0	0.017	0.020	26.289	0.020	0.020	0.000	0.000	0.000	0.000
76	A	83	GLY	0	-0.006	0.013	29.323	0.393	0.393	0.000	0.000	0.000	0.000
77	A	84	GLN	0	-0.097	-0.060	31.369	-0.240	-0.240	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.044	0.031	34.073	0.256	0.256	0.000	0.000	0.000	0.000
79	A	86	ILE	0	0.011	-0.004	33.676	-0.292	-0.292	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.008	0.009	29.213	0.023	0.023	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.055	0.022	32.416	0.021	0.021	0.000	0.000	0.000	0.000
82	A	89	PHE	0	-0.008	-0.012	26.517	-0.344	-0.344	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.878	0.944	30.358	9.074	9.074	0.000	0.000	0.000	0.000
84	A	91	CYS	0	-0.061	-0.039	26.742	-0.348	-0.348	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.004	0.004	27.809	0.167	0.167	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.948	0.972	23.343	12.193	12.193	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.047	0.027	26.502	-0.370	-0.370	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.887	-0.932	28.894	-9.721	-9.721	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.934	-0.962	24.069	-12.125	-12.125	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.088	-0.044	24.248	-0.355	-0.355	0.000	0.000	0.000	0.000
91	A	98	PHE	0	0.013	0.016	25.427	-0.205	-0.205	0.000	0.000	0.000	0.000
92	A	99	ASN	0	0.054	0.022	27.561	0.033	0.033	0.000	0.000	0.000	0.000
93	A	100	MET	0	-0.015	0.006	20.187	-0.463	-0.463	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.034	-0.024	23.643	-0.269	-0.269	0.000	0.000	0.000	0.000
95	A	102	GLN	0	0.020	0.009	25.572	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	103	GLU	-1	-0.853	-0.918	23.964	-12.217	-12.217	0.000	0.000	0.000	0.000
97	A	104	ILE	0	-0.014	-0.017	20.911	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	105	MET	0	-0.057	-0.027	24.079	0.001	0.001	0.000	0.000	0.000	0.000
99	A	106	GLN	0	-0.001	0.004	27.289	0.095	0.095	0.000	0.000	0.000	0.000
100	A	107	ASN	0	-0.081	-0.045	23.274	-0.188	-0.188	0.000	0.000	0.000	0.000
101	A	108	ASN	0	-0.071	-0.036	23.839	-0.585	-0.585	0.000	0.000	0.000	0.000
102	A	109	SER	0	-0.035	-0.015	26.292	0.156	0.156	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.048	-0.012	25.120	0.224	0.224	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.044	-0.034	29.743	0.374	0.374	0.000	0.000	0.000	0.000
105	A	112	VAL	0	0.037	0.016	30.719	-0.160	-0.160	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.044	-0.023	33.488	0.166	0.166	0.000	0.000	0.000	0.000
107	A	114	GLU	-1	-0.935	-0.972	35.140	-8.980	-8.980	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.953	-0.970	38.136	-7.340	-7.340	0.000	0.000	0.000	0.000
109	A	116	PRO	0	-0.038	-0.009	40.062	0.164	0.164	0.000	0.000	0.000	0.000
110	A	117	VAL	0	0.016	0.000	40.808	-0.178	-0.178	0.000	0.000	0.000	0.000
111	A	118	VAL	0	-0.067	-0.030	42.924	0.092	0.092	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.861	-0.924	46.015	-6.817	-6.817	0.000	0.000	0.000	0.000
113	A	120	ARG	1	0.905	0.934	47.462	6.623	6.623	0.000	0.000	0.000	0.000
114	A	121	ASN	0	-0.069	-0.043	52.332	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	122	ASN	0	0.051	0.022	53.822	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	123	HIS	0	0.010	0.026	49.086	0.095	0.095	0.000	0.000	0.000	0.000
117	A	124	GLN	0	-0.021	-0.002	48.909	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	125	THR	0	-0.041	-0.029	53.226	0.100	0.100	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.866	-0.929	55.002	-5.897	-5.897	0.000	0.000	0.000	0.000
120	A	127	LEU	0	-0.071	-0.039	58.108	0.082	0.082	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.927	-0.963	61.076	-5.102	-5.102	0.000	0.000	0.000	0.000
122	A	129	VAL	0	-0.068	-0.014	63.156	0.109	0.109	0.000	0.000	0.000	0.000
123	A	130	PRO	0	0.002	-0.006	65.435	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.998	0.994	68.512	4.541	4.541	0.000	0.000	0.000	0.000
125	A	132	THR	0	0.023	0.001	70.434	0.048	0.048	0.000	0.000	0.000	0.000
126	A	133	PRO	0	-0.059	-0.023	74.152	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.970	0.957	71.461	4.438	4.438	0.000	0.000	0.000	0.000
128	A	135	THR	0	-0.061	-0.023	78.245	0.008	0.008	0.000	0.000	0.000	0.000
129	A	136	PRO	-1	-0.879	-0.914	80.212	-3.853	-3.853	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:8:MET)