FMO DATABASE

FMODB ID: 94Y92

Calculation Name: 1R8O-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8O

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-381752.517912
FMO2-HF: Nuclear repulsion	354865.341522
FMO2-HF: Total energy	-26887.176389
FMO2-MP2: Total energy	-26967.899128

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(B:97:TRP)

Summations of interaction energy for fragment #1(B:97:TRP)

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.
-7.367	-1.9	2.303	-1.436	-6.334	0.009

Interaction energy analysis for fragmet #1(B:97:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.029

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

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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	B	99	LEU	0	0.058	0.045	2.392	-4.224	0.309	2.118	-1.275	-5.376	0.007
4	B	100	PRO	0	0.016	0.014	2.745	-0.841	0.093	0.185	-0.161	-0.958	0.002
5	B	101	SER	0	-0.019	-0.003	5.947	0.357	0.357	0.000	0.000	0.000	0.000
6	B	102	VAL	0	0.071	0.045	9.463	-0.056	-0.056	0.000	0.000	0.000	0.000
7	B	103	THR	0	-0.051	-0.042	12.869	0.157	0.157	0.000	0.000	0.000	0.000
8	B	104	VAL	0	0.080	0.036	15.014	-0.075	-0.075	0.000	0.000	0.000	0.000
9	B	105	GLY	0	-0.023	0.001	16.583	-0.018	-0.018	0.000	0.000	0.000	0.000
10	B	106	ASN	0	0.007	0.002	15.210	0.037	0.037	0.000	0.000	0.000	0.000
11	B	107	PRO	0	0.017	0.020	17.352	-0.038	-0.038	0.000	0.000	0.000	0.000
12	B	108	LYS	1	0.899	0.929	16.383	0.076	0.076	0.000	0.000	0.000	0.000
13	B	109	VAL	0	-0.011	0.006	17.254	-0.045	-0.045	0.000	0.000	0.000	0.000
14	B	110	SER	0	-0.006	-0.015	20.074	0.013	0.013	0.000	0.000	0.000	0.000
15	B	111	VAL	0	-0.007	-0.005	22.868	0.003	0.003	0.000	0.000	0.000	0.000
16	B	112	PHE	0	0.002	-0.002	25.294	0.012	0.012	0.000	0.000	0.000	0.000
17	B	113	GLY	0	0.045	0.033	24.738	-0.012	-0.012	0.000	0.000	0.000	0.000
18	B	114	GLY	0	0.023	0.008	20.627	0.013	0.013	0.000	0.000	0.000	0.000
19	B	115	PRO	0	-0.043	-0.005	15.858	0.006	0.006	0.000	0.000	0.000	0.000
20	B	116	PHE	0	-0.026	-0.021	13.766	-0.059	-0.059	0.000	0.000	0.000	0.000
21	B	117	LYS	1	0.871	0.937	18.090	0.359	0.359	0.000	0.000	0.000	0.000
22	B	118	ILE	0	-0.008	-0.003	19.349	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	119	GLU	-1	-0.907	-0.955	19.767	-0.239	-0.239	0.000	0.000	0.000	0.000
24	B	120	GLU	-1	-0.841	-0.920	22.391	-0.094	-0.094	0.000	0.000	0.000	0.000
25	B	121	GLY	0	-0.004	-0.015	21.555	-0.025	-0.025	0.000	0.000	0.000	0.000
26	B	122	LYS	1	0.897	0.953	20.088	0.111	0.111	0.000	0.000	0.000	0.000
27	B	123	SER	0	-0.001	-0.010	24.038	0.008	0.008	0.000	0.000	0.000	0.000
28	B	124	GLY	0	-0.007	-0.001	24.580	0.016	0.016	0.000	0.000	0.000	0.000
29	B	125	TYR	0	-0.035	-0.014	23.278	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	126	LYS	1	0.846	0.917	16.743	0.318	0.318	0.000	0.000	0.000	0.000
31	B	127	ASP	-1	-0.850	-0.918	16.879	-0.111	-0.111	0.000	0.000	0.000	0.000
32	B	128	VAL	0	-0.030	-0.029	14.707	-0.029	-0.029	0.000	0.000	0.000	0.000
33	B	129	TYR	0	0.040	0.024	9.861	-0.068	-0.068	0.000	0.000	0.000	0.000
34	B	130	SER	0	-0.008	-0.036	13.253	-0.071	-0.071	0.000	0.000	0.000	0.000
35	B	131	SER	0	-0.069	-0.041	10.901	-0.035	-0.035	0.000	0.000	0.000	0.000
36	B	132	SER	0	0.002	-0.015	11.793	0.037	0.037	0.000	0.000	0.000	0.000
37	B	133	LYS	1	0.926	0.958	9.931	1.256	1.256	0.000	0.000	0.000	0.000
38	B	134	GLY	0	0.021	0.025	14.125	0.042	0.042	0.000	0.000	0.000	0.000
39	B	135	ARG	1	0.820	0.878	11.103	0.816	0.816	0.000	0.000	0.000	0.000
40	B	136	ASP	-1	-0.786	-0.844	13.566	-0.505	-0.505	0.000	0.000	0.000	0.000
41	B	137	LEU	0	-0.044	-0.021	8.275	-0.062	-0.062	0.000	0.000	0.000	0.000
42	B	138	ASP	-1	-0.773	-0.877	11.953	-0.348	-0.348	0.000	0.000	0.000	0.000
43	B	139	ASP	-1	-0.847	-0.927	10.897	-0.484	-0.484	0.000	0.000	0.000	0.000
44	B	140	GLY	0	0.039	0.007	11.241	0.042	0.042	0.000	0.000	0.000	0.000
45	B	141	ILE	0	-0.069	-0.025	11.638	0.083	0.083	0.000	0.000	0.000	0.000
46	B	142	GLU	-1	-0.818	-0.896	8.020	0.165	0.165	0.000	0.000	0.000	0.000
47	B	143	VAL	0	-0.043	-0.025	11.100	0.028	0.028	0.000	0.000	0.000	0.000
48	B	144	ASN	0	-0.032	-0.027	11.225	0.000	0.000	0.000	0.000	0.000	0.000
49	B	145	LYS	1	1.007	0.983	10.078	-1.752	-1.752	0.000	0.000	0.000	0.000
50	B	146	LYS	1	0.870	0.931	13.004	-0.761	-0.761	0.000	0.000	0.000	0.000
51	B	147	LYS	1	0.971	0.990	16.026	-0.404	-0.404	0.000	0.000	0.000	0.000
52	B	148	GLU	-1	-0.802	-0.873	15.036	0.755	0.755	0.000	0.000	0.000	0.000
53	B	149	LYS	1	0.971	0.976	14.951	-0.122	-0.122	0.000	0.000	0.000	0.000
54	B	150	ARG	1	0.907	0.955	9.931	-1.005	-1.005	0.000	0.000	0.000	0.000
55	B	151	LEU	0	0.044	0.035	12.382	0.005	0.005	0.000	0.000	0.000	0.000
56	B	152	VAL	0	-0.080	-0.052	7.725	0.141	0.141	0.000	0.000	0.000	0.000
57	B	153	VAL	0	0.084	0.045	6.497	-0.071	-0.071	0.000	0.000	0.000	0.000
58	B	154	LYS	1	0.753	0.864	6.401	-0.225	-0.225	0.000	0.000	0.000	0.000
59	B	155	ASP	-1	-0.743	-0.847	7.923	-0.700	-0.700	0.000	0.000	0.000	0.000
60	B	156	GLY	0	0.040	0.032	9.596	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	157	ASN	0	-0.136	-0.068	10.068	0.142	0.142	0.000	0.000	0.000	0.000
62	B	158	PRO	0	-0.002	0.006	12.544	0.045	0.045	0.000	0.000	0.000	0.000
63	B	159	PHE	0	-0.042	-0.041	14.651	0.059	0.059	0.000	0.000	0.000	0.000
64	B	160	ILE	0	-0.043	-0.005	16.482	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	161	ILE	0	-0.040	-0.008	19.975	0.033	0.033	0.000	0.000	0.000	0.000
66	B	162	ARG	1	0.989	0.979	22.485	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	163	PHE	0	0.049	0.025	22.761	0.018	0.018	0.000	0.000	0.000	0.000
68	B	164	LYS	1	0.862	0.931	27.796	-0.024	-0.024	0.000	0.000	0.000	0.000
69	B	165	LYS	1	1.015	1.013	30.485	0.013	0.013	0.000	0.000	0.000	0.000
70	B	166	SER	0	0.022	0.010	32.406	0.008	0.008	0.000	0.000	0.000	0.000
71	B	167	GLY	0	0.046	0.030	33.773	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:97:TRP)