FMO DATABASE

FMODB ID: X6YJZ

Calculation Name: 2HLQ-A-Xray26

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: 2018-07-26

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-871620.071436
FMO2-HF: Nuclear repulsion	824972.900373
FMO2-HF: Total energy	-46647.171063
FMO2-MP2: Total energy	-46773.707219

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.
-183.398	-170.857	15.659	-13.739	-14.462	-0.133

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 : 1 / q_Mulliken : 0.774 / q_NPA : 0.891

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	66	CYS	0	-0.042	-0.001	3.238	-6.742	-4.349	0.742	-1.146	-1.989	-0.004
4	A	35	ALA	0	0.057	0.026	5.177	3.105	3.141	-0.001	-0.005	-0.031	0.000
5	A	36	PHE	0	-0.003	-0.013	8.541	-1.764	-1.764	0.000	0.000	0.000	0.000
6	A	37	LYS	1	0.943	0.984	10.971	18.083	18.083	0.000	0.000	0.000	0.000
7	A	38	ASP	-1	-0.764	-0.888	14.311	-18.708	-18.708	0.000	0.000	0.000	0.000
8	A	39	PRO	0	0.004	0.015	16.365	0.139	0.139	0.000	0.000	0.000	0.000
9	A	40	TYR	0	-0.037	-0.019	19.378	0.713	0.713	0.000	0.000	0.000	0.000
10	A	41	GLN	0	-0.029	0.002	15.131	0.852	0.852	0.000	0.000	0.000	0.000
11	A	42	GLN	0	0.059	0.034	18.351	-0.346	-0.346	0.000	0.000	0.000	0.000
12	A	43	ASP	-1	-1.017	-0.977	20.662	-12.155	-12.155	0.000	0.000	0.000	0.000
13	A	44	LEU	0	-0.028	-0.021	20.962	0.317	0.317	0.000	0.000	0.000	0.000
14	A	45	GLY	0	0.062	0.048	18.856	0.013	0.013	0.000	0.000	0.000	0.000
15	A	46	ILE	0	-0.021	-0.016	14.092	-0.988	-0.988	0.000	0.000	0.000	0.000
16	A	47	GLY	0	-0.012	-0.028	12.441	-0.864	-0.864	0.000	0.000	0.000	0.000
17	A	48	GLU	-1	-0.749	-0.839	12.684	-19.960	-19.960	0.000	0.000	0.000	0.000
18	A	49	SER	0	-0.008	-0.009	13.661	-0.781	-0.781	0.000	0.000	0.000	0.000
19	A	50	ARG	1	0.839	0.926	7.607	32.509	32.509	0.000	0.000	0.000	0.000
20	A	51	ILE	0	0.012	0.031	10.040	-3.364	-3.364	0.000	0.000	0.000	0.000
21	A	52	SER	0	0.016	0.053	12.400	2.391	2.391	0.000	0.000	0.000	0.000
22	A	53	HIS	0	0.005	-0.020	14.250	-0.588	-0.588	0.000	0.000	0.000	0.000
23	A	54	GLU	-1	-0.990	-0.988	17.031	-15.567	-15.567	0.000	0.000	0.000	0.000
24	A	55	ASN	0	0.011	0.017	12.794	-0.772	-0.772	0.000	0.000	0.000	0.000
25	A	56	GLY	0	0.054	0.045	13.534	-0.403	-0.403	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.069	-0.054	8.643	-2.222	-2.222	0.000	0.000	0.000	0.000
27	A	58	ILE	0	0.025	0.000	6.972	2.076	2.076	0.000	0.000	0.000	0.000
28	A	59	LEU	0	-0.010	0.008	4.387	-7.772	-7.698	-0.001	-0.036	-0.037	0.000
29	A	84	CYS	0	-0.041	-0.010	2.489	7.004	8.024	0.140	-0.398	-0.762	0.000
30	A	61	SER	0	0.062	0.041	3.185	-12.556	-11.058	0.055	-1.070	-0.483	-0.009
31	A	62	LYS	1	0.977	0.956	2.661	29.688	31.583	1.491	-1.576	-1.811	-0.016
32	A	63	GLY	0	0.044	0.015	3.160	7.854	8.142	0.007	-0.098	-0.197	-0.001
33	A	64	SER	0	-0.004	-0.005	3.120	12.171	12.659	0.029	-0.160	-0.357	-0.001
34	A	65	THR	0	-0.049	-0.010	2.510	-30.250	-27.110	1.592	-2.405	-2.328	-0.029
35	A	67	TYR	0	-0.002	-0.005	5.135	4.415	4.461	-0.001	-0.001	-0.043	0.000
36	A	68	GLY	0	0.028	0.018	8.882	-0.876	-0.876	0.000	0.000	0.000	0.000
37	A	69	LEU	0	-0.036	-0.008	11.763	0.746	0.746	0.000	0.000	0.000	0.000
38	A	70	TRP	0	0.033	0.010	12.548	0.172	0.172	0.000	0.000	0.000	0.000
39	A	71	GLU	-1	-0.836	-0.916	18.398	-12.972	-12.972	0.000	0.000	0.000	0.000
40	A	72	LYS	1	0.881	0.938	22.109	12.066	12.066	0.000	0.000	0.000	0.000
41	A	73	SER	0	-0.018	-0.034	24.754	0.439	0.439	0.000	0.000	0.000	0.000
42	A	74	LYS	1	0.898	0.977	28.524	9.470	9.470	0.000	0.000	0.000	0.000
43	A	75	GLY	0	0.019	0.019	28.613	0.278	0.278	0.000	0.000	0.000	0.000
44	A	76	ASP	-1	-0.812	-0.861	26.937	-11.448	-11.448	0.000	0.000	0.000	0.000
45	A	77	ILE	0	-0.002	-0.011	20.508	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	78	ASN	0	0.138	0.130	22.049	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	79	LEU	0	0.008	0.008	14.620	-0.094	-0.094	0.000	0.000	0.000	0.000
48	A	80	VAL	0	-0.024	-0.006	17.596	0.430	0.430	0.000	0.000	0.000	0.000
49	A	81	LYS	1	0.870	0.908	14.211	17.943	17.943	0.000	0.000	0.000	0.000
50	A	82	GLN	0	-0.001	0.005	10.181	0.323	0.323	0.000	0.000	0.000	0.000
51	A	83	GLY	0	0.026	0.022	8.474	1.106	1.106	0.000	0.000	0.000	0.000
52	A	85	TRP	0	0.014	0.010	6.392	5.405	5.405	0.000	0.000	0.000	0.000
53	A	86	SER	0	0.008	0.018	7.925	1.181	1.181	0.000	0.000	0.000	0.000
54	A	87	HIS	0	-0.107	-0.069	6.082	-3.488	-3.488	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.018	0.008	7.469	2.773	2.773	0.000	0.000	0.000	0.000
56	A	89	GLY	0	0.001	-0.005	9.718	0.887	0.887	0.000	0.000	0.000	0.000
57	A	90	ASP	-1	-0.776	-0.852	11.134	-24.832	-24.832	0.000	0.000	0.000	0.000
58	A	91	PRO	0	-0.045	-0.028	13.666	0.314	0.314	0.000	0.000	0.000	0.000
59	A	92	GLN	0	-0.048	-0.020	14.906	0.449	0.449	0.000	0.000	0.000	0.000
60	A	93	GLU	-1	-0.783	-0.840	11.108	-26.172	-26.172	0.000	0.000	0.000	0.000
61	A	117	CYS	0	-0.020	0.000	8.414	1.171	1.171	0.000	0.000	0.000	0.000
62	A	95	HIS	0	-0.042	-0.045	8.756	-3.653	-3.653	0.000	0.000	0.000	0.000
63	A	96	TYR	0	0.023	0.041	10.016	2.573	2.573	0.000	0.000	0.000	0.000
64	A	97	GLU	-1	-0.794	-0.888	8.054	-26.929	-26.929	0.000	0.000	0.000	0.000
65	A	98	GLU	-1	-0.853	-0.905	8.059	-26.358	-26.358	0.000	0.000	0.000	0.000
66	A	116	CYS	0	-0.099	-0.042	10.033	0.593	0.593	0.000	0.000	0.000	0.000
67	A	100	VAL	0	-0.001	-0.004	11.386	1.579	1.579	0.000	0.000	0.000	0.000
68	A	101	VAL	0	-0.058	-0.024	14.957	-0.273	-0.273	0.000	0.000	0.000	0.000
69	A	102	THR	0	0.025	0.009	17.445	0.821	0.821	0.000	0.000	0.000	0.000
70	A	103	THR	0	0.020	-0.036	20.082	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	104	THR	0	0.062	0.084	19.339	0.683	0.683	0.000	0.000	0.000	0.000
72	A	105	PRO	0	-0.016	0.004	22.094	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	106	PRO	0	0.080	0.027	19.077	-0.519	-0.519	0.000	0.000	0.000	0.000
74	A	107	SER	0	0.028	0.026	21.602	0.662	0.662	0.000	0.000	0.000	0.000
75	A	108	ILE	0	-0.053	-0.015	23.372	0.438	0.438	0.000	0.000	0.000	0.000
76	A	109	GLN	0	0.002	0.032	25.611	0.568	0.568	0.000	0.000	0.000	0.000
77	A	110	ASN	0	0.070	0.068	25.925	0.515	0.515	0.000	0.000	0.000	0.000
78	A	111	GLY	0	0.107	0.101	25.185	-0.489	-0.489	0.000	0.000	0.000	0.000
79	A	112	THR	0	-0.046	-0.023	25.431	-0.286	-0.286	0.000	0.000	0.000	0.000
80	A	113	TYR	0	0.036	0.023	20.213	-0.240	-0.240	0.000	0.000	0.000	0.000
81	A	114	ARG	1	0.749	0.870	18.225	13.518	13.518	0.000	0.000	0.000	0.000
82	A	115	PHE	0	0.045	0.016	12.346	-0.360	-0.360	0.000	0.000	0.000	0.000
83	A	123	CYS	0	-0.025	0.027	5.023	5.991	5.991	0.000	0.000	0.000	0.000
84	A	119	SER	0	0.022	-0.022	4.652	-5.732	-5.673	-0.001	-0.013	-0.045	0.000
85	A	120	THR	0	0.006	0.007	3.063	-11.643	-10.257	0.133	-0.725	-0.793	-0.007
86	A	121	ASP	-1	-0.851	-0.932	2.335	-72.359	-68.575	1.403	-2.697	-2.491	-0.024
87	A	122	LEU	0	-0.033	-0.028	3.245	7.403	7.248	0.020	0.296	-0.161	-0.001
88	A	124	ASN	0	0.032	-0.006	6.818	1.341	1.341	0.000	0.000	0.000	0.000
89	A	125	VAL	0	0.008	0.017	8.756	1.756	1.756	0.000	0.000	0.000	0.000
90	A	126	ASN	0	-0.005	-0.002	11.006	2.170	2.170	0.000	0.000	0.000	0.000
91	A	127	PHE	0	-0.013	0.008	12.609	-0.977	-0.977	0.000	0.000	0.000	0.000
92	A	128	THR	0	0.021	0.020	15.004	1.207	1.207	0.000	0.000	0.000	0.000
93	A	129	GLU	-1	-0.846	-0.896	17.164	-13.353	-13.353	0.000	0.000	0.000	0.000
94	A	130	ASN	0	0.045	0.031	19.176	0.637	0.637	0.000	0.000	0.000	0.000
95	A	131	PHE	-1	-0.816	-0.862	21.084	-11.626	-11.626	0.000	0.000	0.000	0.000
96	A	133	HOH	0	0.006	0.000	12.931	-0.295	-0.295	0.000	0.000	0.000	0.000
97	A	134	HOH	0	0.005	0.004	10.143	-1.366	-1.366	0.000	0.000	0.000	0.000
98	A	135	HOH	0	0.013	-0.012	19.109	-0.172	-0.172	0.000	0.000	0.000	0.000
99	A	137	HOH	0	-0.007	-0.013	22.554	-0.186	-0.186	0.000	0.000	0.000	0.000
100	A	138	HOH	0	0.023	0.013	17.143	-0.111	-0.111	0.000	0.000	0.000	0.000
101	A	139	HOH	0	-0.016	-0.019	10.424	0.218	0.218	0.000	0.000	0.000	0.000
102	A	140	HOH	0	-0.008	0.008	8.885	-1.397	-1.397	0.000	0.000	0.000	0.000
103	A	141	HOH	0	-0.057	-0.050	2.698	1.361	2.539	0.286	-0.793	-0.671	-0.006
104	A	142	HOH	0	-0.028	-0.021	9.956	0.721	0.721	0.000	0.000	0.000	0.000
105	A	143	HOH	0	0.011	0.021	16.086	0.329	0.329	0.000	0.000	0.000	0.000
106	A	144	HOH	0	-0.038	-0.038	13.600	0.577	0.577	0.000	0.000	0.000	0.000
107	A	145	HOH	0	0.046	0.029	19.861	-0.137	-0.137	0.000	0.000	0.000	0.000
108	A	146	HOH	0	-0.056	-0.045	14.778	0.490	0.490	0.000	0.000	0.000	0.000
109	A	147	HOH	0	-0.022	-0.026	13.843	-0.258	-0.258	0.000	0.000	0.000	0.000
110	A	148	HOH	0	0.029	0.021	20.890	-0.256	-0.256	0.000	0.000	0.000	0.000
111	A	149	HOH	0	-0.007	0.005	12.364	0.258	0.258	0.000	0.000	0.000	0.000
112	A	151	HOH	0	-0.083	-0.087	22.428	0.159	0.159	0.000	0.000	0.000	0.000
113	A	152	HOH	0	-0.039	-0.022	23.721	0.214	0.214	0.000	0.000	0.000	0.000
114	A	153	HOH	0	-0.016	-0.017	16.228	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	154	HOH	0	-0.008	-0.023	13.895	-0.645	-0.645	0.000	0.000	0.000	0.000
116	A	156	HOH	0	0.005	0.025	19.458	-0.290	-0.290	0.000	0.000	0.000	0.000
117	A	157	HOH	0	-0.026	-0.019	13.090	-0.630	-0.630	0.000	0.000	0.000	0.000
118	A	158	HOH	0	-0.048	-0.033	20.760	0.208	0.208	0.000	0.000	0.000	0.000
119	A	159	HOH	0	-0.027	-0.016	9.215	0.957	0.957	0.000	0.000	0.000	0.000
120	A	161	HOH	0	-0.017	-0.012	18.955	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	162	HOH	0	-0.012	-0.006	12.611	0.653	0.653	0.000	0.000	0.000	0.000
122	A	163	HOH	0	0.000	0.007	1.829	-14.500	-19.089	9.765	-2.912	-2.263	-0.035
123	A	164	HOH	0	-0.059	-0.042	12.518	0.668	0.668	0.000	0.000	0.000	0.000
124	A	165	HOH	0	-0.047	-0.032	10.954	-0.332	-0.332	0.000	0.000	0.000	0.000
125	A	166	HOH	0	0.015	0.015	22.636	-0.143	-0.143	0.000	0.000	0.000	0.000
126	A	167	HOH	0	0.038	0.027	6.248	-3.235	-3.235	0.000	0.000	0.000	0.000
127	A	168	HOH	0	-0.042	-0.028	26.432	-0.121	-0.121	0.000	0.000	0.000	0.000
128	A	169	HOH	0	-0.025	-0.023	22.439	0.141	0.141	0.000	0.000	0.000	0.000
129	A	170	HOH	0	-0.007	-0.016	22.502	0.204	0.204	0.000	0.000	0.000	0.000
130	A	171	HOH	0	-0.026	-0.028	17.262	0.333	0.333	0.000	0.000	0.000	0.000
131	A	172	HOH	0	-0.088	-0.115	23.861	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	173	HOH	0	-0.031	-0.017	21.478	-0.125	-0.125	0.000	0.000	0.000	0.000
133	A	174	HOH	0	0.042	0.023	24.909	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	175	HOH	0	-0.002	-0.001	6.779	2.032	2.032	0.000	0.000	0.000	0.000
135	A	176	HOH	0	-0.001	0.001	11.110	0.269	0.269	0.000	0.000	0.000	0.000
136	A	177	HOH	0	0.053	0.036	8.309	0.335	0.335	0.000	0.000	0.000	0.000
137	A	178	HOH	0	-0.136	-0.130	25.586	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	179	HOH	0	-0.024	-0.013	30.619	0.121	0.121	0.000	0.000	0.000	0.000
139	A	180	HOH	0	-0.012	-0.008	17.776	0.012	0.012	0.000	0.000	0.000	0.000
140	A	181	HOH	0	0.033	0.024	13.292	-0.682	-0.682	0.000	0.000	0.000	0.000
141	A	184	HOH	0	-0.025	0.006	15.347	0.275	0.275	0.000	0.000	0.000	0.000
142	A	185	HOH	0	-0.049	-0.033	24.764	0.021	0.021	0.000	0.000	0.000	0.000
143	A	187	HOH	0	-0.034	-0.041	17.480	0.089	0.089	0.000	0.000	0.000	0.000
144	A	188	HOH	0	-0.094	-0.096	16.429	-0.098	-0.098	0.000	0.000	0.000	0.000
145	A	189	HOH	0	0.026	0.021	16.255	0.197	0.197	0.000	0.000	0.000	0.000
146	A	191	HOH	0	-0.014	-0.015	11.466	0.776	0.776	0.000	0.000	0.000	0.000
147	A	193	HOH	0	0.046	0.025	20.507	-0.133	-0.133	0.000	0.000	0.000	0.000
148	A	194	HOH	0	-0.005	-0.018	5.410	0.366	0.366	0.000	0.000	0.000	0.000
149	A	195	HOH	0	-0.010	-0.010	12.105	-0.302	-0.302	0.000	0.000	0.000	0.000
150	A	196	HOH	0	-0.050	-0.036	13.335	0.379	0.379	0.000	0.000	0.000	0.000
151	A	199	HOH	0	-0.037	-0.031	25.571	0.133	0.133	0.000	0.000	0.000	0.000
152	A	200	HOH	0	-0.020	-0.019	28.220	0.129	0.129	0.000	0.000	0.000	0.000
153	A	201	HOH	0	-0.046	-0.035	13.972	0.442	0.442	0.000	0.000	0.000	0.000
154	A	203	HOH	0	-0.034	-0.031	20.881	0.224	0.224	0.000	0.000	0.000	0.000
155	A	206	HOH	0	-0.013	-0.014	10.846	0.837	0.837	0.000	0.000	0.000	0.000
156	A	209	HOH	0	-0.055	-0.052	30.188	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	212	HOH	0	-0.139	-0.118	24.873	-0.097	-0.097	0.000	0.000	0.000	0.000
158	A	213	HOH	0	-0.008	-0.019	17.959	0.162	0.162	0.000	0.000	0.000	0.000
159	A	215	HOH	0	0.011	0.011	20.404	0.287	0.287	0.000	0.000	0.000	0.000
160	A	216	HOH	0	-0.032	-0.022	13.136	0.497	0.497	0.000	0.000	0.000	0.000
161	A	217	HOH	0	-0.019	-0.034	13.044	-0.149	-0.149	0.000	0.000	0.000	0.000
162	A	218	HOH	0	0.024	0.013	12.441	-0.585	-0.585	0.000	0.000	0.000	0.000
163	A	220	HOH	0	-0.056	-0.077	18.658	-0.352	-0.352	0.000	0.000	0.000	0.000
164	A	221	HOH	0	-0.007	-0.016	25.384	0.168	0.168	0.000	0.000	0.000	0.000
165	A	223	HOH	0	-0.024	-0.013	29.188	0.048	0.048	0.000	0.000	0.000	0.000

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