FMO DATABASE

FMODB ID: P8NLY

Calculation Name: 3O9L-A-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3r,4s)-n-[2-chloro-5-(3-methoxypropyl)benzyl]-n-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide

ligand 3-letter code: LPN

PDB ID: 3O9L

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	158
LigandResidueName	LPN
LigandFragmentNumber	158
LigandCharge	LPN=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1600331.967653
FMO2-HF: Nuclear repulsion	1535402.563978
FMO2-HF: Total energy	-64929.403674
FMO2-MP2: Total energy	-65113.360608

3D Structure

Snapshot

Ligand structure

LPN

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.
-271.347	-220.659	81.036	-35.524	-96.199	0.204

Interactive mode: IFIE and PIEDA for fragment #158(A:168:LPN)

Summations of interaction energy for fragment #158(A:168:LPN)

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.
-271.347	-220.659	81.036	-35.524	-96.199	-0.204

Interaction energy analysis for fragmet #158(A:168:LPN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.946

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].
1	A	8	SER	1	0.840	0.912	17.008	14.637	14.637	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.070	0.023	14.636	-0.031	-0.031	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.035	0.020	10.585	0.713	0.713	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.015	0.019	10.932	-0.599	-0.599	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.021	-0.014	5.289	-0.806	-0.806	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.030	-0.006	7.729	1.637	1.637	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.024	-0.007	6.163	-2.637	-2.637	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.033	0.009	6.124	1.302	1.302	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.046	0.006	6.743	-1.924	-1.924	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.840	-0.916	6.688	-19.640	-19.640	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.105	-0.049	4.003	-2.634	-2.233	0.000	-0.072	-0.330	0.000
12	A	19	GLN	0	-0.024	-0.020	2.200	-14.062	-10.154	5.019	-3.124	-5.803	-0.023
13	A	20	TYR	0	0.016	0.005	1.957	3.452	0.092	8.661	-1.446	-3.855	-0.005
14	A	21	TYR	0	0.013	0.002	2.758	-2.145	-1.177	0.463	-0.202	-1.228	-0.011
15	A	22	GLY	0	0.035	0.010	5.556	1.512	1.512	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.964	-0.977	8.957	-16.296	-16.296	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.038	-0.013	9.514	0.158	0.158	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.024	0.014	12.771	0.084	0.084	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.037	-0.032	9.280	-0.115	-0.115	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.036	0.016	13.623	0.270	0.270	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.106	-0.026	16.533	0.157	0.157	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.035	-0.017	20.024	0.247	0.247	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.004	0.003	17.033	-0.227	-0.227	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.036	0.028	13.114	-0.216	-0.216	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.023	-0.013	12.890	-0.635	-0.635	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.026	-0.016	6.879	-0.252	-0.252	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.838	0.923	7.371	21.320	21.320	0.000	0.000	0.000	0.000
28	A	35	VAL	0	0.018	0.019	5.945	-1.537	-1.537	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.045	0.027	2.464	-2.757	0.832	1.604	-1.159	-4.033	0.006
30	A	37	PHE	0	-0.013	-0.017	4.349	-2.486	-2.162	0.000	-0.029	-0.294	0.000
31	A	38	ASP	-1	-0.766	-0.893	2.203	-127.090	-117.565	8.055	-8.121	-9.459	-0.110
32	A	39	THR	0	0.025	0.020	4.545	0.241	0.504	-0.001	-0.020	-0.242	0.000
33	A	40	GLY	0	-0.033	-0.004	2.482	4.142	4.614	0.621	-0.348	-0.745	-0.002
34	A	41	SER	0	-0.074	-0.053	2.027	-1.785	1.371	2.682	-2.245	-3.592	-0.022
35	A	42	SER	0	0.058	-0.028	4.108	2.151	2.360	0.002	-0.058	-0.153	0.000
36	A	43	ASN	0	-0.003	0.029	5.373	2.281	2.281	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.016	0.008	5.592	-2.716	-2.716	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.017	-0.006	2.464	-5.201	-1.120	4.354	-1.998	-6.437	-0.005
39	A	46	VAL	0	0.029	0.017	3.655	-0.489	0.378	0.473	-0.279	-1.062	-0.001
40	A	47	PRO	0	0.050	0.020	2.424	-0.858	0.732	0.650	-0.231	-2.008	-0.002
41	A	48	SER	0	0.002	0.018	4.776	0.942	1.012	0.003	-0.012	-0.061	0.000
42	A	49	SER	0	0.033	0.016	8.169	-0.278	-0.278	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.928	0.958	10.997	13.575	13.575	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.088	0.000	3.990	-2.918	-2.521	0.001	-0.066	-0.332	0.000
45	A	52	SER	0	0.036	0.026	10.139	0.386	0.386	0.000	0.000	0.000	0.000
46	A	53	ARG	1	1.025	1.001	11.367	10.723	10.723	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.068	-0.049	12.794	0.032	0.032	0.000	0.000	0.000	0.000
48	A	55	TYR	0	0.013	0.018	8.828	0.084	0.084	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.036	-0.010	8.913	-0.223	-0.223	0.000	0.000	0.000	0.000
50	A	57	ALA	0	-0.024	-0.019	3.985	-0.367	-0.209	0.000	-0.013	-0.145	0.000
51	A	59	VAL	0	-0.017	0.006	6.568	0.000	0.000	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.066	-0.035	7.852	1.122	1.122	0.000	0.000	0.000	0.000
53	A	61	HIS	0	-0.001	0.022	2.356	-0.610	-0.358	3.061	-0.843	-2.470	-0.009
54	A	62	LYS	1	0.902	0.944	5.878	18.659	18.659	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.031	-0.028	6.467	-1.257	-1.257	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.046	-0.004	8.597	0.717	0.717	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.829	-0.923	10.398	-12.198	-12.198	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.031	-0.013	13.723	0.272	0.272	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.124	-0.065	15.312	0.514	0.514	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.864	-0.927	17.121	-11.188	-11.188	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.081	-0.062	16.695	0.174	0.174	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.028	-0.018	18.707	0.021	0.021	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.043	-0.030	18.643	0.346	0.346	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.030	0.006	14.143	0.077	0.077	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.888	0.939	17.284	11.330	11.330	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.044	0.026	17.050	-0.435	-0.435	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.869	0.926	15.405	13.541	13.541	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.025	0.007	15.039	0.428	0.428	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.015	0.004	13.733	0.103	0.103	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.913	-0.943	12.158	-14.121	-14.121	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.049	-0.023	7.695	0.013	0.013	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.007	-0.013	7.668	-0.112	-0.112	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.005	0.000	2.327	-1.886	-0.503	0.938	-0.456	-1.865	0.003
74	A	82	ARG	1	0.945	0.966	5.687	18.806	18.806	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.060	0.035	2.351	-4.539	-2.142	0.698	-0.684	-2.411	0.001
76	A	84	SER	0	0.013	-0.011	6.138	1.035	1.035	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.081	-0.057	7.619	0.915	0.915	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.033	0.022	8.432	1.169	1.169	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.080	-0.043	7.064	-1.093	-1.093	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.009	0.013	2.196	-0.588	-0.365	3.170	-0.803	-2.590	-0.003
81	A	89	SER	0	0.006	-0.001	4.886	-0.530	-0.477	-0.001	-0.005	-0.047	0.000
82	A	90	GLY	0	0.110	0.048	7.281	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.034	-0.002	8.380	0.227	0.227	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.027	-0.027	9.832	-0.427	-0.427	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.023	-0.039	11.215	1.238	1.238	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.022	-0.003	12.937	-0.763	-0.763	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.717	-0.826	14.266	-12.627	-12.627	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.007	-0.021	15.722	-0.437	-0.437	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.020	0.014	11.356	-0.191	-0.191	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.019	-0.013	15.354	0.409	0.409	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.050	0.018	13.197	-0.601	-0.601	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.017	0.012	15.888	0.388	0.388	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.047	-0.025	17.197	0.375	0.375	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.037	-0.016	18.476	0.510	0.510	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.044	0.029	19.173	-0.473	-0.473	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.009	-0.004	16.691	0.425	0.425	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.013	0.009	17.411	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.022	-0.026	12.249	0.268	0.268	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.022	-0.008	13.071	0.545	0.545	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.028	-0.011	7.752	-1.221	-1.221	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.016	0.014	6.270	0.999	0.999	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.778	-0.878	5.979	-15.390	-15.339	-0.001	-0.003	-0.048	0.000
103	A	111	VAL	0	-0.027	-0.022	2.639	0.840	-1.591	6.109	-0.963	-2.715	0.001
104	A	112	THR	0	0.005	-0.023	5.371	0.331	0.382	-0.001	-0.011	-0.039	0.000
105	A	113	GLU	-1	-0.936	-0.963	7.568	-14.630	-14.630	0.000	0.000	0.000	0.000
106	A	114	MET	0	-0.001	-0.008	2.260	-4.952	-3.517	5.172	-1.167	-5.440	0.005
107	A	115	PRO	0	-0.017	0.017	6.195	0.854	0.854	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.021	-0.005	6.942	-0.861	-0.861	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.024	0.052	7.061	-0.823	-0.823	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.028	0.002	2.941	-1.077	-0.249	1.091	-0.345	-1.575	0.003
111	A	119	PHE	0	0.045	-0.014	2.334	-7.664	-5.606	12.961	-3.152	-11.866	0.007
112	A	120	MET	0	-0.009	-0.008	3.110	-3.582	-2.448	0.134	-0.390	-0.878	-0.005
113	A	121	LEU	0	-0.045	-0.024	4.285	0.754	0.976	-0.001	-0.016	-0.206	0.000
114	A	122	ALA	0	-0.036	0.009	2.391	-2.438	-1.032	0.895	-0.584	-1.717	-0.001
115	A	123	GLU	-1	-0.863	-0.921	4.045	-19.527	-19.166	0.003	-0.048	-0.317	0.000
116	A	124	PHE	0	-0.118	-0.053	2.621	-5.554	-0.157	4.494	-1.817	-8.073	-0.004
117	A	125	ASP	-1	-0.742	-0.897	2.838	-27.601	-25.706	0.588	-0.833	-1.650	-0.008
118	A	126	GLY	0	0.022	-0.014	2.473	-8.068	-6.005	5.725	-2.795	-4.993	-0.024
119	A	127	VAL	0	-0.052	-0.011	2.190	-7.250	-3.285	3.217	-0.783	-6.399	0.007
120	A	128	VAL	0	0.031	0.012	4.614	2.854	3.159	0.000	-0.029	-0.276	0.000
121	A	129	GLY	0	-0.009	0.000	5.940	-3.249	-3.249	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.093	-0.061	6.688	4.652	4.652	0.000	0.000	0.000	0.000
123	A	131	GLY	0	-0.014	0.003	7.843	1.612	1.612	0.000	0.000	0.000	0.000
124	A	132	PHE	0	0.069	0.038	8.702	2.242	2.242	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.054	0.047	10.811	-1.640	-1.640	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.992	-0.999	12.872	-18.560	-18.560	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.022	-0.009	6.926	2.528	2.528	0.000	0.000	0.000	0.000
128	A	136	ALA	0	-0.014	0.006	8.809	-1.644	-1.644	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.002	-0.012	5.604	2.205	2.205	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.001	-0.008	9.637	0.500	0.500	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.891	0.948	12.582	17.773	17.773	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.004	0.000	11.371	1.041	1.041	0.000	0.000	0.000	0.000
133	A	141	THR	0	0.001	-0.004	12.843	-1.117	-1.117	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.046	0.043	11.029	0.080	0.080	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.055	0.025	11.484	1.287	1.287	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.020	-0.003	13.364	1.286	1.286	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.844	-0.918	14.820	-18.499	-18.499	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.014	-0.013	16.256	1.656	1.656	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.057	-0.033	15.749	0.840	0.840	0.000	0.000	0.000	0.000
140	A	148	ILE	0	0.010	0.005	18.205	0.744	0.744	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.068	-0.044	20.995	0.808	0.808	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.115	-0.055	22.102	0.541	0.541	0.000	0.000	0.000	0.000
143	A	151	GLY	0	0.021	0.029	24.334	0.529	0.529	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.024	-0.020	22.971	0.402	0.402	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.047	-0.011	18.902	0.037	0.037	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.926	0.963	23.063	11.649	11.649	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.940	-0.987	22.085	-12.241	-12.241	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.883	-0.914	20.389	-14.462	-14.462	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.050	-0.037	17.987	-0.705	-0.705	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.013	-0.018	11.118	0.069	0.069	0.000	0.000	0.000	0.000
151	A	159	SER	0	-0.023	-0.013	12.993	-0.228	-0.228	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.006	-0.006	5.747	0.082	0.082	0.000	0.000	0.000	0.000
153	A	161	TYR	0	-0.070	-0.078	9.629	0.804	0.804	0.000	0.000	0.000	0.000
154	A	162	TYR	0	0.013	0.002	2.919	-1.336	-0.314	0.197	-0.374	-0.845	-0.002
155	A	163	ASN	0	0.012	0.057	8.034	0.963	0.963	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.924	0.961	8.959	14.760	14.760	0.000	0.000	0.000	0.000
157	A	165	ASP	-2	-1.839	-1.906	10.718	-31.372	-31.372	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #158(A:168:LPN)