FMO DATABASE

FMODB ID: RMGN8

Calculation Name: 5N06-B-Xray547

Preferred Name: Tyrosine-protein kinase receptor Tie-1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5N06

Chain ID: B

ChEMBL ID: CHEMBL5274

UniProt ID: P35590

Base Structure: X-ray

Registration Date: 2025-10-04

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-568940.19115
FMO2-HF: Nuclear repulsion	533125.360361
FMO2-HF: Total energy	-35814.830789
FMO2-MP2: Total energy	-35920.943938

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:644:PRO)

Summations of interaction energy for fragment #1(A:644: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.
-70.461	-64.567	4.226	-3.226	-6.894	-0.022

Interaction energy analysis for fragmet #1(A:644:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.918

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	646	ALA	0	0.028	0.015	3.463	-3.722	-2.134	0.013	-0.758	-0.844	-0.001
27	A	670	LEU	0	0.018	0.017	3.998	-4.174	-3.935	0.001	-0.055	-0.185	0.000
28	A	671	PRO	0	-0.036	-0.014	3.021	3.228	3.740	0.051	-0.181	-0.383	-0.001
31	A	674	ILE	0	-0.018	-0.013	2.482	-8.658	-7.951	1.078	-0.403	-1.382	-0.004
32	A	675	SER	0	0.003	-0.015	5.154	3.771	3.784	-0.001	-0.005	-0.006	0.000
77	A	720	ALA	0	0.060	0.041	2.247	2.879	3.208	1.073	-0.476	-0.926	-0.002
78	A	721	SER	0	-0.063	-0.032	2.770	-12.316	-10.555	0.303	-0.955	-1.110	-0.007
79	A	722	ILE	0	0.029	0.000	2.553	-1.780	-1.079	1.708	-0.381	-2.027	-0.007
80	A	723	GLN	0	-0.002	0.006	4.246	-0.339	-0.295	0.000	-0.012	-0.031	0.000
4	A	647	PRO	0	-0.010	0.005	5.961	1.197	1.197	0.000	0.000	0.000	0.000
5	A	648	ARG	1	0.785	0.873	8.156	21.995	21.995	0.000	0.000	0.000	0.000
6	A	649	HIS	-1	-0.848	-0.928	11.536	-18.491	-18.491	0.000	0.000	0.000	0.000
7	A	650	LEU	0	-0.025	-0.002	12.521	0.315	0.315	0.000	0.000	0.000	0.000
8	A	651	HIS	0	-0.010	-0.010	14.732	0.470	0.470	0.000	0.000	0.000	0.000
9	A	652	ALA	0	-0.010	-0.019	17.807	-0.587	-0.587	0.000	0.000	0.000	0.000
10	A	653	GLN	0	-0.020	0.006	20.375	0.635	0.635	0.000	0.000	0.000	0.000
11	A	654	ALA	0	0.002	-0.002	23.836	-0.254	-0.254	0.000	0.000	0.000	0.000
12	A	655	LEU	0	-0.045	0.001	26.156	0.169	0.169	0.000	0.000	0.000	0.000
13	A	656	SER	0	-0.033	-0.064	28.752	0.243	0.243	0.000	0.000	0.000	0.000
14	A	657	ASP	-1	-0.964	-0.955	31.190	-9.172	-9.172	0.000	0.000	0.000	0.000
15	A	658	SER	0	-0.013	0.000	28.998	0.053	0.053	0.000	0.000	0.000	0.000
16	A	659	GLU	-1	-0.855	-0.929	24.729	-11.095	-11.095	0.000	0.000	0.000	0.000
17	A	660	ILE	0	-0.016	-0.020	21.741	0.247	0.247	0.000	0.000	0.000	0.000
18	A	661	GLN	0	-0.006	0.013	20.267	-0.184	-0.184	0.000	0.000	0.000	0.000
19	A	662	LEU	0	0.018	0.008	15.322	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	663	THR	0	-0.038	-0.042	16.297	0.511	0.511	0.000	0.000	0.000	0.000
21	A	664	TRP	0	-0.006	0.015	10.650	0.248	0.248	0.000	0.000	0.000	0.000
22	A	665	LYS	1	0.813	0.892	11.357	23.604	23.604	0.000	0.000	0.000	0.000
23	A	666	HIS	0	0.037	0.039	8.898	-3.459	-3.459	0.000	0.000	0.000	0.000
24	A	667	PRO	0	-0.003	0.012	4.841	2.319	2.319	0.000	0.000	0.000	0.000
25	A	668	GLU	-1	-0.753	-0.858	7.811	-21.904	-21.904	0.000	0.000	0.000	0.000
26	A	669	ALA	0	-0.048	-0.029	7.396	-2.920	-2.920	0.000	0.000	0.000	0.000
29	A	672	GLY	0	0.029	0.018	5.898	-1.918	-1.918	0.000	0.000	0.000	0.000
30	A	673	PRO	0	-0.009	-0.009	5.767	-2.713	-2.713	0.000	0.000	0.000	0.000
33	A	676	LYS	1	0.899	0.946	6.116	28.042	28.042	0.000	0.000	0.000	0.000
34	A	677	TYR	0	-0.016	-0.031	6.072	-7.818	-7.818	0.000	0.000	0.000	0.000
35	A	678	VAL	0	-0.013	-0.013	7.648	2.403	2.403	0.000	0.000	0.000	0.000
36	A	679	VAL	0	0.005	0.001	9.765	-1.562	-1.562	0.000	0.000	0.000	0.000
37	A	680	GLU	-1	-0.816	-0.877	12.626	-19.021	-19.021	0.000	0.000	0.000	0.000
38	A	681	VAL	0	0.011	-0.009	14.923	0.054	0.054	0.000	0.000	0.000	0.000
39	A	682	GLN	0	-0.008	0.009	18.299	0.772	0.772	0.000	0.000	0.000	0.000
40	A	683	VAL	0	-0.016	-0.019	20.874	0.330	0.330	0.000	0.000	0.000	0.000
41	A	684	ALA	0	0.040	0.022	24.192	0.564	0.564	0.000	0.000	0.000	0.000
42	A	685	GLY	0	0.000	-0.012	23.532	-0.417	-0.417	0.000	0.000	0.000	0.000
43	A	686	GLY	0	-0.067	-0.047	24.049	0.479	0.479	0.000	0.000	0.000	0.000
44	A	687	ALA	0	-0.022	-0.001	22.502	0.365	0.365	0.000	0.000	0.000	0.000
45	A	688	GLY	0	0.021	0.031	23.582	0.303	0.303	0.000	0.000	0.000	0.000
46	A	689	ASP	-1	-0.884	-0.952	22.369	-12.668	-12.668	0.000	0.000	0.000	0.000
47	A	690	PRO	0	-0.047	-0.018	17.532	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	691	LEU	0	0.028	0.017	19.249	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	692	TRP	0	-0.092	-0.070	12.497	-1.478	-1.478	0.000	0.000	0.000	0.000
50	A	693	ILE	0	0.017	0.000	15.003	0.882	0.882	0.000	0.000	0.000	0.000
51	A	694	ASP	-1	-0.862	-0.920	11.031	-23.184	-23.184	0.000	0.000	0.000	0.000
52	A	695	VAL	0	-0.013	0.008	11.609	1.278	1.278	0.000	0.000	0.000	0.000
53	A	696	ASP	-1	-0.906	-0.962	11.335	-19.959	-19.959	0.000	0.000	0.000	0.000
54	A	697	ARG	1	0.826	0.904	12.350	16.453	16.453	0.000	0.000	0.000	0.000
55	A	698	PRO	0	0.002	0.005	8.371	-0.592	-0.592	0.000	0.000	0.000	0.000
56	A	699	GLU	-1	-0.835	-0.912	9.642	-21.160	-21.160	0.000	0.000	0.000	0.000
57	A	700	GLU	-1	-0.900	-0.959	11.971	-16.395	-16.395	0.000	0.000	0.000	0.000
58	A	701	THR	0	-0.021	-0.026	12.150	-1.414	-1.414	0.000	0.000	0.000	0.000
59	A	702	SER	0	-0.005	-0.012	14.395	0.528	0.528	0.000	0.000	0.000	0.000
60	A	703	THR	0	0.029	0.028	15.266	0.383	0.383	0.000	0.000	0.000	0.000
61	A	704	ILE	0	-0.004	-0.010	17.637	0.268	0.268	0.000	0.000	0.000	0.000
62	A	705	ILE	0	-0.006	0.006	16.652	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	706	ARG	1	0.979	0.976	20.696	13.092	13.092	0.000	0.000	0.000	0.000
64	A	707	GLY	0	-0.004	0.018	23.758	-0.309	-0.309	0.000	0.000	0.000	0.000
65	A	708	LEU	0	-0.042	-0.026	22.068	-0.289	-0.289	0.000	0.000	0.000	0.000
66	A	709	ASN	0	0.022	0.017	26.688	0.334	0.334	0.000	0.000	0.000	0.000
67	A	710	ALA	0	0.101	0.035	29.789	-0.161	-0.161	0.000	0.000	0.000	0.000
68	A	711	SER	0	-0.100	-0.053	32.125	0.208	0.208	0.000	0.000	0.000	0.000
69	A	712	THR	0	0.025	0.033	27.627	0.151	0.151	0.000	0.000	0.000	0.000
70	A	713	ARG	1	0.864	0.925	26.971	10.799	10.799	0.000	0.000	0.000	0.000
71	A	714	TYR	0	0.090	0.052	22.623	-0.080	-0.080	0.000	0.000	0.000	0.000
72	A	715	LEU	0	-0.034	-0.012	19.569	0.141	0.141	0.000	0.000	0.000	0.000
73	A	716	PHE	0	0.062	0.024	16.149	-0.119	-0.119	0.000	0.000	0.000	0.000
74	A	717	ARG	1	0.813	0.890	11.729	21.628	21.628	0.000	0.000	0.000	0.000
75	A	718	MET	0	0.023	0.028	9.421	0.379	0.379	0.000	0.000	0.000	0.000
76	A	719	ARG	1	0.928	0.965	5.636	35.306	35.306	0.000	0.000	0.000	0.000
81	A	724	GLY	0	0.006	0.005	7.933	0.292	0.292	0.000	0.000	0.000	0.000
82	A	725	LEU	0	-0.039	-0.028	9.415	1.776	1.776	0.000	0.000	0.000	0.000
83	A	726	GLY	0	0.012	0.017	12.607	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	727	ASP	-1	-0.945	-0.971	15.275	-15.751	-15.751	0.000	0.000	0.000	0.000
85	A	728	TRP	0	-0.019	-0.010	18.795	0.065	0.065	0.000	0.000	0.000	0.000
86	A	729	SER	0	-0.021	-0.009	21.349	0.115	0.115	0.000	0.000	0.000	0.000
87	A	730	ASN	0	-0.037	-0.020	24.468	0.247	0.247	0.000	0.000	0.000	0.000
88	A	731	THR	0	-0.001	-0.003	27.694	-0.225	-0.225	0.000	0.000	0.000	0.000
89	A	732	VAL	0	-0.016	-0.009	29.335	0.271	0.271	0.000	0.000	0.000	0.000
90	A	733	GLU	-1	-0.981	-0.994	31.900	-8.409	-8.409	0.000	0.000	0.000	0.000
91	A	734	GLU	-1	-0.890	-0.940	34.688	-8.046	-8.046	0.000	0.000	0.000	0.000
92	A	735	SER	0	-0.053	-0.008	36.481	0.009	0.009	0.000	0.000	0.000	0.000
93	A	736	THR	0	-0.050	-0.051	37.382	-0.090	-0.090	0.000	0.000	0.000	0.000
94	A	737	LEU	-1	-0.963	-0.963	40.289	-6.978	-6.978	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:644:PRO)