FMO DATABASE

FMODB ID: LZL49

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	OptHSide
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	-381600.860191
FMO2-HF: Nuclear repulsion	354713.899741
FMO2-HF: Total energy	-26886.96045
FMO2-MP2: Total energy	-26967.688233

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.
-7.604	-1.482	3.662	-2.29	-7.494	0.016

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 : 0.054 / q_NPA : 0.013

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	0.049	0.042	2.272	-3.826	1.221	3.143	-2.102	-6.087	0.011
4	B	100	PRO	0	0.018	0.016	2.487	-1.567	-0.492	0.519	-0.188	-1.407	0.005
5	B	101	SER	0	-0.016	-0.012	5.630	0.422	0.422	0.000	0.000	0.000	0.000
6	B	102	VAL	0	0.061	0.039	9.173	-0.159	-0.159	0.000	0.000	0.000	0.000
7	B	103	THR	0	-0.058	-0.034	12.588	0.133	0.133	0.000	0.000	0.000	0.000
8	B	104	VAL	0	0.062	0.024	14.431	-0.066	-0.066	0.000	0.000	0.000	0.000
9	B	105	GLY	0	-0.017	-0.007	16.042	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	106	ASN	0	0.010	0.013	14.568	0.029	0.029	0.000	0.000	0.000	0.000
11	B	107	PRO	0	0.032	0.012	16.799	-0.022	-0.022	0.000	0.000	0.000	0.000
12	B	108	LYS	1	0.906	0.943	15.836	0.143	0.143	0.000	0.000	0.000	0.000
13	B	109	VAL	0	-0.019	0.003	16.585	-0.038	-0.038	0.000	0.000	0.000	0.000
14	B	110	SER	0	-0.005	0.008	19.673	0.016	0.016	0.000	0.000	0.000	0.000
15	B	111	VAL	0	0.017	-0.003	22.366	0.003	0.003	0.000	0.000	0.000	0.000
16	B	112	PHE	0	0.003	-0.003	25.020	0.012	0.012	0.000	0.000	0.000	0.000
17	B	113	GLY	0	0.018	0.019	24.469	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	114	GLY	0	0.005	-0.009	20.328	0.011	0.011	0.000	0.000	0.000	0.000
19	B	115	PRO	0	-0.033	-0.006	15.610	0.005	0.005	0.000	0.000	0.000	0.000
20	B	116	PHE	0	-0.021	-0.008	13.729	-0.041	-0.041	0.000	0.000	0.000	0.000
21	B	117	LYS	1	0.896	0.946	17.908	0.313	0.313	0.000	0.000	0.000	0.000
22	B	118	ILE	0	-0.007	-0.001	19.246	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	119	GLU	-1	-0.932	-0.968	19.917	-0.208	-0.208	0.000	0.000	0.000	0.000
24	B	120	GLU	-1	-0.877	-0.944	22.432	-0.075	-0.075	0.000	0.000	0.000	0.000
25	B	121	GLY	0	-0.003	-0.020	21.404	-0.020	-0.020	0.000	0.000	0.000	0.000
26	B	122	LYS	1	0.915	0.957	19.959	0.084	0.084	0.000	0.000	0.000	0.000
27	B	123	SER	0	-0.008	-0.016	23.897	0.007	0.007	0.000	0.000	0.000	0.000
28	B	124	GLY	0	-0.011	0.000	24.874	0.014	0.014	0.000	0.000	0.000	0.000
29	B	125	TYR	0	0.009	0.026	23.127	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	126	LYS	1	0.832	0.908	16.655	0.265	0.265	0.000	0.000	0.000	0.000
31	B	127	ASP	-1	-0.848	-0.916	16.818	-0.088	-0.088	0.000	0.000	0.000	0.000
32	B	128	VAL	0	-0.026	-0.025	14.718	-0.022	-0.022	0.000	0.000	0.000	0.000
33	B	129	TYR	0	0.017	0.001	9.763	-0.073	-0.073	0.000	0.000	0.000	0.000
34	B	130	SER	0	-0.004	-0.029	13.166	-0.055	-0.055	0.000	0.000	0.000	0.000
35	B	131	SER	0	-0.066	-0.041	10.647	-0.041	-0.041	0.000	0.000	0.000	0.000
36	B	132	SER	0	-0.005	-0.019	11.990	0.044	0.044	0.000	0.000	0.000	0.000
37	B	133	LYS	1	0.926	0.947	10.297	1.068	1.068	0.000	0.000	0.000	0.000
38	B	134	GLY	0	0.028	0.033	14.085	0.045	0.045	0.000	0.000	0.000	0.000
39	B	135	ARG	1	0.821	0.884	10.553	0.707	0.707	0.000	0.000	0.000	0.000
40	B	136	ASP	-1	-0.779	-0.839	13.308	-0.447	-0.447	0.000	0.000	0.000	0.000
41	B	137	LEU	0	-0.042	-0.030	8.174	-0.038	-0.038	0.000	0.000	0.000	0.000
42	B	138	ASP	-1	-0.772	-0.870	11.981	-0.273	-0.273	0.000	0.000	0.000	0.000
43	B	139	ASP	-1	-0.845	-0.924	10.911	-0.374	-0.374	0.000	0.000	0.000	0.000
44	B	140	GLY	0	0.036	0.002	11.228	0.022	0.022	0.000	0.000	0.000	0.000
45	B	141	ILE	0	-0.076	-0.034	12.060	0.074	0.074	0.000	0.000	0.000	0.000
46	B	142	GLU	-1	-0.824	-0.894	7.617	0.259	0.259	0.000	0.000	0.000	0.000
47	B	143	VAL	0	-0.043	-0.022	11.065	0.052	0.052	0.000	0.000	0.000	0.000
48	B	144	ASN	0	-0.042	-0.038	11.050	0.022	0.022	0.000	0.000	0.000	0.000
49	B	145	LYS	1	1.002	0.985	9.775	-1.746	-1.746	0.000	0.000	0.000	0.000
50	B	146	LYS	1	0.871	0.923	12.628	-0.759	-0.759	0.000	0.000	0.000	0.000
51	B	147	LYS	1	0.968	0.994	15.655	-0.403	-0.403	0.000	0.000	0.000	0.000
52	B	148	GLU	-1	-0.793	-0.862	14.971	0.697	0.697	0.000	0.000	0.000	0.000
53	B	149	LYS	1	0.955	0.976	15.012	-0.154	-0.154	0.000	0.000	0.000	0.000
54	B	150	ARG	1	0.918	0.953	9.488	-1.015	-1.015	0.000	0.000	0.000	0.000
55	B	151	LEU	0	0.064	0.045	12.500	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	152	VAL	0	-0.066	-0.050	7.712	0.123	0.123	0.000	0.000	0.000	0.000
57	B	153	VAL	0	0.088	0.056	6.301	-0.103	-0.103	0.000	0.000	0.000	0.000
58	B	154	LYS	1	0.749	0.850	6.318	-0.096	-0.096	0.000	0.000	0.000	0.000
59	B	155	ASP	-1	-0.764	-0.851	7.508	-0.619	-0.619	0.000	0.000	0.000	0.000
60	B	156	GLY	0	0.051	0.038	9.307	0.008	0.008	0.000	0.000	0.000	0.000
61	B	157	ASN	0	-0.132	-0.066	10.319	0.105	0.105	0.000	0.000	0.000	0.000
62	B	158	PRO	0	0.025	0.017	12.707	0.041	0.041	0.000	0.000	0.000	0.000
63	B	159	PHE	0	-0.061	-0.032	14.781	0.046	0.046	0.000	0.000	0.000	0.000
64	B	160	ILE	0	-0.040	-0.012	16.620	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	161	ILE	0	-0.045	-0.008	19.967	0.028	0.028	0.000	0.000	0.000	0.000
66	B	162	ARG	1	0.995	0.990	22.606	-0.031	-0.031	0.000	0.000	0.000	0.000
67	B	163	PHE	0	0.050	0.022	22.999	0.016	0.016	0.000	0.000	0.000	0.000
68	B	164	LYS	1	0.882	0.943	27.757	-0.028	-0.028	0.000	0.000	0.000	0.000
69	B	165	LYS	1	0.995	1.005	30.601	0.010	0.010	0.000	0.000	0.000	0.000
70	B	166	SER	0	0.018	0.002	32.220	0.006	0.006	0.000	0.000	0.000	0.000
71	B	167	GLY	0	0.055	0.028	33.740	-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)