FMO DATABASE

FMODB ID: 8J14Y

Calculation Name: 1RM1-C-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RM1

Chain ID: C

ChEMBL ID:

UniProt ID: P32774

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	122
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-903417.060607
FMO2-HF: Nuclear repulsion	854201.337265
FMO2-HF: Total energy	-49215.723342
FMO2-MP2: Total energy	-49359.532598

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(C:1:ACE )

Summations of interaction energy for fragment #1(C:1:ACE )

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.
15.391	-2.236	28.723	-6.046	-5.052	-0.013

Interaction energy analysis for fragmet #1(C:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : -0.014

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	C	3	ASN	0	0.042	0.025	3.612	1.213	1.697	0.008	0.155	-0.647	-0.002
4	C	4	ALA	0	0.047	0.020	6.483	0.244	0.244	0.000	0.000	0.000	0.000
5	C	5	GLU	-1	-0.932	-0.963	8.486	-0.008	-0.008	0.000	0.000	0.000	0.000
6	C	6	ALA	0	0.075	0.030	7.315	0.075	0.075	0.000	0.000	0.000	0.000
7	C	7	SER	0	0.011	0.004	5.242	0.045	0.045	0.000	0.000	0.000	0.000
8	C	8	ARG	1	0.929	0.965	7.720	0.122	0.122	0.000	0.000	0.000	0.000
9	C	9	VAL	0	-0.023	-0.017	11.287	0.031	0.031	0.000	0.000	0.000	0.000
10	C	10	TYR	0	-0.037	-0.065	8.931	-0.021	-0.021	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.792	-0.868	9.330	0.204	0.204	0.000	0.000	0.000	0.000
12	C	12	ILE	0	-0.035	-0.020	12.564	-0.020	-0.020	0.000	0.000	0.000	0.000
13	C	13	ILE	0	-0.003	0.007	14.621	-0.009	-0.009	0.000	0.000	0.000	0.000
14	C	14	VAL	0	0.014	0.011	13.582	-0.009	-0.009	0.000	0.000	0.000	0.000
15	C	15	GLU	-1	-0.914	-0.964	16.226	0.115	0.115	0.000	0.000	0.000	0.000
16	C	16	SER	0	-0.072	-0.041	18.534	-0.016	-0.016	0.000	0.000	0.000	0.000
17	C	17	VAL	0	0.000	0.004	19.777	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	18	VAL	0	-0.002	-0.006	19.899	-0.005	-0.005	0.000	0.000	0.000	0.000
19	C	19	ASN	0	-0.033	-0.025	22.448	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	20	GLU	-1	-0.972	-0.981	24.119	0.041	0.041	0.000	0.000	0.000	0.000
21	C	21	VAL	0	0.013	0.020	24.687	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	22	ARG	1	0.815	0.893	24.679	-0.066	-0.066	0.000	0.000	0.000	0.000
23	C	23	GLU	-1	-0.931	-0.967	28.366	0.035	0.035	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.885	-0.954	29.929	0.050	0.050	0.000	0.000	0.000	0.000
25	C	25	PHE	0	-0.073	-0.039	25.706	0.003	0.003	0.000	0.000	0.000	0.000
26	C	26	GLU	-1	-0.933	-0.964	31.028	0.043	0.043	0.000	0.000	0.000	0.000
27	C	27	ASN	0	-0.107	-0.046	33.908	-0.002	-0.002	0.000	0.000	0.000	0.000
28	C	28	ALA	0	-0.012	-0.001	33.251	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	29	GLY	0	-0.069	-0.025	35.370	0.000	0.000	0.000	0.000	0.000	0.000
30	C	30	ILE	0	-0.065	-0.026	29.780	0.001	0.001	0.000	0.000	0.000	0.000
31	C	31	ASP	-1	-0.849	-0.939	31.056	0.067	0.067	0.000	0.000	0.000	0.000
32	C	32	GLU	-1	-0.741	-0.879	26.702	0.076	0.076	0.000	0.000	0.000	0.000
33	C	33	GLN	0	-0.069	-0.033	24.846	0.001	0.001	0.000	0.000	0.000	0.000
34	C	34	THR	0	0.033	0.023	25.866	0.010	0.010	0.000	0.000	0.000	0.000
35	C	35	LEU	0	-0.035	0.008	24.034	0.011	0.011	0.000	0.000	0.000	0.000
36	C	36	GLN	0	-0.063	-0.054	22.341	0.022	0.022	0.000	0.000	0.000	0.000
37	C	37	ASP	-1	-0.881	-0.925	21.131	0.131	0.131	0.000	0.000	0.000	0.000
38	C	38	LEU	0	-0.037	-0.010	20.307	0.022	0.022	0.000	0.000	0.000	0.000
39	C	39	LYS	1	0.926	0.968	17.092	-0.099	-0.099	0.000	0.000	0.000	0.000
40	C	40	ASN	0	0.031	0.011	16.633	0.040	0.040	0.000	0.000	0.000	0.000
41	C	41	ILE	0	-0.078	-0.042	16.163	0.041	0.041	0.000	0.000	0.000	0.000
42	C	42	TRP	0	-0.002	-0.003	14.771	0.030	0.030	0.000	0.000	0.000	0.000
43	C	43	GLN	0	0.041	0.008	12.494	0.054	0.054	0.000	0.000	0.000	0.000
44	C	44	LYS	1	0.921	0.981	11.353	-0.177	-0.177	0.000	0.000	0.000	0.000
45	C	45	LYS	1	0.905	0.950	11.894	-0.188	-0.188	0.000	0.000	0.000	0.000
46	C	46	LEU	0	0.032	0.024	9.169	0.058	0.058	0.000	0.000	0.000	0.000
47	C	47	THR	0	0.003	0.002	7.288	0.173	0.173	0.000	0.000	0.000	0.000
48	C	48	GLU	-1	-0.989	-1.004	7.790	0.588	0.588	0.000	0.000	0.000	0.000
49	C	49	THR	0	-0.111	-0.066	8.288	0.017	0.017	0.000	0.000	0.000	0.000
50	C	50	LYS	1	0.878	0.941	5.044	-0.962	-0.962	0.000	0.000	0.000	0.000
51	C	51	VAL	0	0.075	0.064	4.154	0.120	0.355	0.001	-0.076	-0.161	0.000
52	C	52	THR	0	-0.053	-0.053	1.988	2.483	-2.159	9.961	-4.384	-0.935	-0.003
53	C	53	THR	0	-0.027	0.036	2.174	9.058	-4.092	18.531	-2.458	-2.924	-0.008
54	C	54	PHE	0	0.010	0.009	2.965	0.267	-0.571	0.222	0.738	-0.122	0.000
55	C	55	SER	0	-0.118	-0.087	6.767	-0.033	-0.033	0.000	0.000	0.000	0.000
56	C	56	TRP	0	0.066	0.019	9.687	-0.090	-0.090	0.000	0.000	0.000	0.000
57	C	57	ASP	-1	-0.753	-0.859	5.418	1.234	1.234	0.000	0.000	0.000	0.000
58	C	58	ASN	0	-0.080	-0.035	9.079	-0.026	-0.026	0.000	0.000	0.000	0.000
59	C	59	GLN	0	-0.066	-0.027	11.655	-0.055	-0.055	0.000	0.000	0.000	0.000
60	C	60	PHE	0	-0.067	-0.038	11.184	-0.035	-0.035	0.000	0.000	0.000	0.000
61	C	61	ASN	0	-0.007	-0.001	11.535	0.074	0.074	0.000	0.000	0.000	0.000
62	C	62	NME	0	-0.002	0.009	12.644	0.034	0.034	0.000	0.000	0.000	0.000
63	C	227	ACE	0	-0.005	-0.014	31.960	0.000	0.000	0.000	0.000	0.000	0.000
64	C	228	ASP	-1	-0.872	-0.946	32.798	0.016	0.016	0.000	0.000	0.000	0.000
65	C	229	TYR	0	-0.094	-0.046	34.918	-0.002	-0.002	0.000	0.000	0.000	0.000
66	C	230	LEU	0	-0.073	-0.034	35.949	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	231	ILE	0	-0.021	-0.016	30.278	0.000	0.000	0.000	0.000	0.000	0.000
68	C	232	SER	0	0.067	0.036	27.824	-0.001	-0.001	0.000	0.000	0.000	0.000
69	C	233	GLU	-1	-1.026	-1.013	28.193	0.034	0.034	0.000	0.000	0.000	0.000
70	C	234	GLY	0	0.003	0.005	27.145	0.002	0.002	0.000	0.000	0.000	0.000
71	C	235	GLU	-1	-1.025	-1.002	24.362	0.040	0.040	0.000	0.000	0.000	0.000
72	C	236	GLU	-1	-0.969	-1.004	22.184	0.068	0.068	0.000	0.000	0.000	0.000
73	C	237	ASP	-1	-0.879	-0.910	19.437	0.103	0.103	0.000	0.000	0.000	0.000
74	C	238	GLY	0	0.004	-0.012	17.090	0.010	0.010	0.000	0.000	0.000	0.000
75	C	239	PRO	0	-0.112	-0.063	12.083	0.007	0.007	0.000	0.000	0.000	0.000
76	C	240	ASP	-1	-0.873	-0.950	12.260	0.191	0.191	0.000	0.000	0.000	0.000
77	C	241	GLU	-1	-0.886	-0.913	14.669	0.051	0.051	0.000	0.000	0.000	0.000
78	C	242	ASN	0	-0.049	-0.016	13.759	0.013	0.013	0.000	0.000	0.000	0.000
79	C	243	LEU	0	0.058	0.032	14.647	-0.015	-0.015	0.000	0.000	0.000	0.000
80	C	244	MET	0	-0.030	-0.023	15.074	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	245	LEU	0	0.013	0.022	16.942	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	246	CYS	0	-0.048	-0.019	18.195	-0.007	-0.007	0.000	0.000	0.000	0.000
83	C	247	LEU	0	0.026	0.033	20.773	0.003	0.003	0.000	0.000	0.000	0.000
84	C	248	TYR	0	-0.028	-0.031	23.924	-0.006	-0.006	0.000	0.000	0.000	0.000
85	C	249	ASP	-1	-0.902	-0.926	26.638	-0.024	-0.024	0.000	0.000	0.000	0.000
86	C	250	LYS	1	0.863	0.919	29.087	0.025	0.025	0.000	0.000	0.000	0.000
87	C	251	VAL	0	0.078	0.048	28.884	-0.004	-0.004	0.000	0.000	0.000	0.000
88	C	252	THR	0	-0.075	-0.042	31.264	0.001	0.001	0.000	0.000	0.000	0.000
89	C	253	ARG	1	0.983	0.996	32.795	0.009	0.009	0.000	0.000	0.000	0.000
90	C	254	THR	0	-0.032	-0.012	35.124	0.001	0.001	0.000	0.000	0.000	0.000
91	C	255	LYS	1	0.869	0.922	37.226	0.014	0.014	0.000	0.000	0.000	0.000
92	C	256	ALA	0	0.116	0.065	35.327	0.002	0.002	0.000	0.000	0.000	0.000
93	C	257	ARG	1	0.978	1.007	32.964	0.025	0.025	0.000	0.000	0.000	0.000
94	C	258	TRP	0	0.040	0.007	29.961	0.002	0.002	0.000	0.000	0.000	0.000
95	C	259	LYS	1	0.900	0.951	28.897	0.038	0.038	0.000	0.000	0.000	0.000
96	C	260	CYS	0	-0.024	-0.019	25.505	0.005	0.005	0.000	0.000	0.000	0.000
97	C	261	SER	0	0.004	0.025	25.533	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	262	LEU	0	0.038	-0.003	21.417	0.006	0.006	0.000	0.000	0.000	0.000
99	C	263	LYS	1	0.895	0.925	21.836	0.013	0.013	0.000	0.000	0.000	0.000
100	C	264	ASP	-1	-0.879	-0.934	19.616	-0.011	-0.011	0.000	0.000	0.000	0.000
101	C	265	GLY	0	0.003	-0.013	17.813	0.013	0.013	0.000	0.000	0.000	0.000
102	C	266	VAL	0	-0.003	0.003	11.990	-0.022	-0.022	0.000	0.000	0.000	0.000
103	C	267	VAL	0	-0.053	-0.038	12.216	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	268	THR	0	0.041	0.013	9.631	-0.024	-0.024	0.000	0.000	0.000	0.000
105	C	269	ILE	0	-0.067	-0.055	9.867	-0.014	-0.014	0.000	0.000	0.000	0.000
106	C	270	ASN	0	-0.029	-0.033	9.771	-0.017	-0.017	0.000	0.000	0.000	0.000
107	C	271	ARG	1	0.822	0.908	7.939	-0.332	-0.332	0.000	0.000	0.000	0.000
108	C	272	ASN	0	0.056	0.048	4.410	0.103	0.387	0.000	-0.021	-0.263	0.000
109	C	273	ASP	-1	-0.762	-0.818	5.645	0.277	0.277	0.000	0.000	0.000	0.000
110	C	274	TYR	0	-0.114	-0.058	7.060	-0.206	-0.206	0.000	0.000	0.000	0.000
111	C	275	THR	0	0.011	0.007	9.846	0.071	0.071	0.000	0.000	0.000	0.000
112	C	276	PHE	0	-0.004	-0.009	12.869	-0.042	-0.042	0.000	0.000	0.000	0.000
113	C	277	GLN	0	0.040	0.029	16.140	0.025	0.025	0.000	0.000	0.000	0.000
114	C	278	LYS	1	0.920	0.939	19.575	0.065	0.065	0.000	0.000	0.000	0.000
115	C	279	ALA	0	0.049	0.046	19.089	-0.014	-0.014	0.000	0.000	0.000	0.000
116	C	280	GLN	0	-0.047	-0.023	20.818	0.011	0.011	0.000	0.000	0.000	0.000
117	C	281	VAL	0	0.020	0.013	22.080	-0.006	-0.006	0.000	0.000	0.000	0.000
118	C	282	GLU	-1	-0.952	-0.992	24.350	-0.051	-0.051	0.000	0.000	0.000	0.000
119	C	283	ALA	0	0.037	0.034	25.937	-0.003	-0.003	0.000	0.000	0.000	0.000
120	C	284	GLU	-1	-0.973	-1.012	27.740	-0.024	-0.024	0.000	0.000	0.000	0.000
121	C	285	TRP	0	-0.082	-0.033	30.960	0.000	0.000	0.000	0.000	0.000	0.000
122	C	286	VAL	-1	-0.896	-0.947	32.228	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:ACE )