FMO DATABASE

FMODB ID: LN3R9

Calculation Name: 2HLQ-A-Xray372

Preferred Name: Bone morphogenetic protein receptor type-2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2HLQ

Chain ID: A

ChEMBL ID: CHEMBL5467

UniProt ID: Q13873

Base Structure: X-ray

Registration Date: 2023-09-23

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-714416.20669
FMO2-HF: Nuclear repulsion	673090.806126
FMO2-HF: Total energy	-41325.400565
FMO2-MP2: Total energy	-41438.290894

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:32:ALA)

Summations of interaction energy for fragment #1(A:32:ALA)

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.
-23.87	-11.197	8.714	-9.585	-11.798	-0.06

Interaction energy analysis for fragmet #1(A:32:ALA)

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 : 0.002

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	34	CYS	0	-0.029	0.000	3.245	-2.795	-0.093	0.760	-1.382	-2.080	0.002
4	A	35	ALA	0	0.049	0.019	5.185	0.327	0.369	-0.001	-0.005	-0.036	0.000
5	A	36	PHE	0	0.016	-0.011	8.536	-0.209	-0.209	0.000	0.000	0.000	0.000
6	A	37	LYS	1	0.896	0.945	10.965	0.620	0.620	0.000	0.000	0.000	0.000
7	A	38	ASP	-1	-0.813	-0.929	14.306	-0.591	-0.591	0.000	0.000	0.000	0.000
8	A	39	PRO	0	-0.058	-0.023	16.359	0.014	0.014	0.000	0.000	0.000	0.000
9	A	40	TYR	0	-0.045	-0.030	19.360	0.038	0.038	0.000	0.000	0.000	0.000
10	A	41	GLN	0	-0.042	-0.014	15.085	0.045	0.045	0.000	0.000	0.000	0.000
11	A	42	GLN	0	0.035	-0.002	18.382	0.005	0.005	0.000	0.000	0.000	0.000
12	A	43	ASP	-1	-0.994	-0.968	20.536	-0.222	-0.222	0.000	0.000	0.000	0.000
13	A	44	LEU	0	-0.002	-0.015	20.949	0.019	0.019	0.000	0.000	0.000	0.000
14	A	45	GLY	0	0.042	0.040	18.619	0.014	0.014	0.000	0.000	0.000	0.000
15	A	46	ILE	0	-0.012	-0.013	14.099	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	47	GLY	0	-0.035	-0.043	12.228	-0.072	-0.072	0.000	0.000	0.000	0.000
17	A	48	GLU	-1	-0.774	-0.856	12.298	-0.555	-0.555	0.000	0.000	0.000	0.000
18	A	49	SER	0	-0.053	-0.027	13.313	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	50	ARG	1	0.858	0.935	7.252	1.408	1.408	0.000	0.000	0.000	0.000
20	A	51	ILE	0	0.004	0.017	9.562	-0.300	-0.300	0.000	0.000	0.000	0.000
21	A	52	SER	0	-0.007	0.018	12.053	0.165	0.165	0.000	0.000	0.000	0.000
22	A	53	HIS	0	-0.030	-0.054	14.135	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	54	GLU	-1	-1.012	-0.992	16.981	-0.247	-0.247	0.000	0.000	0.000	0.000
24	A	55	ASN	0	0.008	0.012	12.802	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	56	GLY	0	0.044	0.039	13.542	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.073	-0.055	8.651	-0.132	-0.132	0.000	0.000	0.000	0.000
27	A	58	ILE	0	0.005	-0.011	6.965	0.226	0.226	0.000	0.000	0.000	0.000
28	A	59	LEU	0	-0.003	0.014	4.308	-0.932	-0.868	-0.001	-0.033	-0.030	0.000
29	A	60	CYS	0	-0.053	-0.020	2.677	1.232	2.381	0.124	-0.509	-0.765	0.003
30	A	61	SER	0	0.020	0.026	2.928	-1.311	-0.219	0.189	-0.782	-0.498	-0.008
31	A	62	LYS	1	1.022	0.987	2.614	-7.184	-5.542	1.626	-1.407	-1.860	-0.001
32	A	63	GLY	0	0.036	0.009	3.774	-2.777	-2.476	0.006	-0.147	-0.159	0.001
33	A	64	SER	0	-0.021	-0.013	3.071	-1.107	-0.523	0.035	-0.212	-0.407	0.001
34	A	65	THR	0	-0.009	0.006	2.095	-7.640	-6.657	4.072	-2.491	-2.564	-0.034
35	A	67	TYR	0	-0.010	-0.014	5.138	0.533	0.582	-0.001	-0.001	-0.047	0.000
36	A	68	GLY	0	0.034	0.021	8.884	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	69	LEU	0	-0.045	-0.014	11.764	0.076	0.076	0.000	0.000	0.000	0.000
38	A	70	TRP	0	0.031	0.010	12.550	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	71	GLU	-1	-0.867	-0.939	18.399	-0.277	-0.277	0.000	0.000	0.000	0.000
40	A	72	LYS	1	0.933	0.972	22.110	0.192	0.192	0.000	0.000	0.000	0.000
41	A	73	SER	0	-0.021	-0.041	24.755	0.016	0.016	0.000	0.000	0.000	0.000
42	A	74	LYS	1	0.886	0.969	28.525	0.143	0.143	0.000	0.000	0.000	0.000
43	A	75	GLY	0	0.008	0.012	28.616	0.008	0.008	0.000	0.000	0.000	0.000
44	A	76	ASP	-1	-0.922	-0.972	26.942	-0.202	-0.202	0.000	0.000	0.000	0.000
45	A	77	ILE	0	-0.001	-0.007	20.511	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	78	ASN	0	0.048	0.028	22.048	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	79	LEU	0	0.011	0.009	14.615	0.000	0.000	0.000	0.000	0.000	0.000
48	A	80	VAL	0	-0.039	-0.020	17.601	0.012	0.012	0.000	0.000	0.000	0.000
49	A	81	LYS	1	0.897	0.932	14.208	0.539	0.539	0.000	0.000	0.000	0.000
50	A	82	GLN	0	-0.021	-0.010	10.178	0.041	0.041	0.000	0.000	0.000	0.000
51	A	83	GLY	0	0.036	0.022	8.466	0.086	0.086	0.000	0.000	0.000	0.000
52	A	85	TRP	0	-0.011	-0.012	6.392	0.500	0.500	0.000	0.000	0.000	0.000
53	A	86	SER	0	-0.025	0.014	7.916	0.062	0.062	0.000	0.000	0.000	0.000
54	A	87	HIS	0	-0.071	-0.057	6.085	-0.190	-0.190	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.011	0.003	7.671	0.087	0.087	0.000	0.000	0.000	0.000
56	A	89	GLY	0	-0.048	-0.032	9.711	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	90	ASP	-1	-0.858	-0.916	11.049	-0.397	-0.397	0.000	0.000	0.000	0.000
58	A	91	PRO	0	-0.069	-0.045	13.426	0.023	0.023	0.000	0.000	0.000	0.000
59	A	92	GLN	0	-0.044	-0.026	14.613	0.009	0.009	0.000	0.000	0.000	0.000
60	A	93	GLU	-1	-0.815	-0.877	10.986	0.116	0.116	0.000	0.000	0.000	0.000
61	A	94	CYS	0	-0.037	-0.024	8.422	-0.072	-0.072	0.000	0.000	0.000	0.000
62	A	95	HIS	0	-0.018	-0.025	8.750	0.041	0.041	0.000	0.000	0.000	0.000
63	A	96	TYR	0	0.017	0.025	10.003	0.072	0.072	0.000	0.000	0.000	0.000
64	A	97	GLU	-1	-0.875	-0.939	8.062	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.900	-0.939	8.054	-0.286	-0.286	0.000	0.000	0.000	0.000
66	A	99	CYS	0	-0.074	-0.025	10.033	0.001	0.001	0.000	0.000	0.000	0.000
67	A	100	VAL	0	0.006	0.002	11.386	0.049	0.049	0.000	0.000	0.000	0.000
68	A	101	VAL	0	-0.035	-0.012	14.961	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	102	THR	0	0.037	0.008	17.451	0.026	0.026	0.000	0.000	0.000	0.000
70	A	103	THR	0	0.002	-0.009	20.089	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	104	THR	0	0.019	0.001	19.340	0.025	0.025	0.000	0.000	0.000	0.000
72	A	105	PRO	0	-0.028	0.004	22.100	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	106	PRO	0	0.074	0.020	19.087	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	107	SER	0	-0.005	0.001	21.641	0.021	0.021	0.000	0.000	0.000	0.000
75	A	108	ILE	0	-0.016	-0.015	23.377	0.013	0.013	0.000	0.000	0.000	0.000
76	A	109	GLN	0	-0.032	0.011	25.622	0.017	0.017	0.000	0.000	0.000	0.000
77	A	110	ASN	0	0.016	0.012	25.906	0.010	0.010	0.000	0.000	0.000	0.000
78	A	111	GLY	0	0.058	0.031	25.189	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	112	THR	0	-0.059	-0.030	25.433	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	113	TYR	0	0.021	0.019	20.216	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	114	ARG	1	0.736	0.860	18.229	0.253	0.253	0.000	0.000	0.000	0.000
82	A	115	PHE	0	0.039	0.016	12.351	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	118	CYS	0	-0.026	0.009	5.026	0.236	0.236	0.000	0.000	0.000	0.000
84	A	119	SER	0	0.036	-0.003	4.644	-0.588	-0.532	-0.001	-0.012	-0.043	0.000
85	A	120	THR	0	-0.008	-0.004	3.068	-1.106	0.065	0.141	-0.563	-0.748	-0.005
86	A	121	ASP	-1	-0.847	-0.942	2.334	-2.201	0.873	1.747	-2.434	-2.386	-0.019
87	A	122	LEU	0	-0.062	-0.042	3.244	0.669	0.433	0.018	0.393	-0.175	0.000
88	A	124	ASN	0	-0.009	-0.022	6.819	0.059	0.059	0.000	0.000	0.000	0.000
89	A	125	VAL	0	-0.010	0.000	8.760	0.048	0.048	0.000	0.000	0.000	0.000
90	A	126	ASN	0	-0.045	-0.036	11.010	0.063	0.063	0.000	0.000	0.000	0.000
91	A	127	PHE	0	-0.006	0.010	12.610	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	128	THR	0	0.016	0.014	15.005	0.048	0.048	0.000	0.000	0.000	0.000
93	A	129	GLU	-1	-0.889	-0.945	17.164	-0.204	-0.204	0.000	0.000	0.000	0.000
94	A	130	ASN	0	0.001	0.003	19.175	0.028	0.028	0.000	0.000	0.000	0.000
95	A	131	PHE	0	-0.029	-0.009	21.082	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ALA)