FMO DATABASE

FMODB ID: 72J7K

Calculation Name: 1R8O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8O

Chain ID: A

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-586239.454886
FMO2-HF: Nuclear repulsion	550468.591813
FMO2-HF: Total energy	-35770.863073
FMO2-MP2: Total energy	-35873.871798

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:1:ARG)

Summations of interaction energy for fragment #1(A:1:ARG)

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.
-8.89	-4.97	2.207	-1.772	-4.355	-0.011

Interaction energy analysis for fragmet #1(A:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.943 / q_NPA : 0.960

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	A	3	VAL	0	-0.060	-0.021	2.253	-4.510	-0.979	2.202	-1.699	-4.033	-0.011
4	A	4	ASP	-1	-0.776	-0.894	4.690	-31.654	-31.503	-0.001	-0.019	-0.132	0.000
5	A	5	THR	0	-0.011	-0.014	5.913	-4.674	-4.674	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.913	-0.940	7.882	-24.597	-24.597	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.042	-0.029	4.802	0.835	0.835	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.859	0.927	5.717	26.182	26.182	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.007	0.001	5.759	-2.389	-2.389	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.018	0.013	6.657	2.743	2.743	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.877	-0.941	9.242	-18.540	-18.540	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.091	-0.052	12.529	0.243	0.243	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.891	-0.971	14.278	-13.562	-13.562	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.017	0.018	16.943	0.670	0.670	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.009	-0.002	14.946	0.750	0.750	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.838	-0.909	16.441	-14.596	-14.596	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.019	-0.017	11.355	-0.854	-0.854	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.055	0.031	14.907	0.846	0.846	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.027	-0.007	13.452	-1.648	-1.648	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.005	0.001	12.940	1.548	1.548	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.018	0.011	12.718	-1.686	-1.686	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.029	-0.001	9.806	-0.510	-0.510	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.066	-0.030	12.062	0.540	0.540	0.000	0.000	0.000	0.000
24	A	24	ARG	1	1.006	1.001	15.326	16.921	16.921	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.002	-0.007	18.176	0.216	0.216	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.912	0.949	19.370	14.314	14.314	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.074	0.045	20.430	-0.425	-0.425	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.008	-0.008	19.692	-0.652	-0.652	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	-0.013	17.707	-0.479	-0.479	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.056	-0.018	17.327	1.009	1.009	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.031	0.014	20.032	0.045	0.045	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.023	-0.006	23.538	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.015	0.001	26.855	0.241	0.241	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.837	0.925	29.799	8.646	8.646	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.033	0.016	30.759	-0.095	-0.095	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.007	-0.013	33.285	0.148	0.148	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.021	0.012	36.552	0.135	0.135	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.821	-0.888	32.709	-9.795	-9.795	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.995	0.980	37.068	7.395	7.395	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.004	0.013	34.972	0.045	0.045	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.018	-0.027	30.954	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.037	0.017	30.336	-0.196	-0.196	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.029	-0.009	28.289	-0.284	-0.284	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.023	0.011	21.451	0.049	0.049	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.018	-0.005	23.833	0.116	0.116	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.054	-0.012	19.146	-0.161	-0.161	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.019	-0.007	22.020	0.923	0.923	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.012	-0.008	23.541	-0.298	-0.298	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.004	0.016	25.334	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.811	-0.921	21.375	-13.086	-13.086	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.035	-0.014	20.543	-0.655	-0.655	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.038	0.001	21.500	-0.426	-0.426	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.050	0.007	17.678	-1.226	-1.226	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.016	0.004	19.092	-0.585	-0.585	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.036	-0.032	21.696	0.339	0.339	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.019	0.034	19.305	-0.794	-0.794	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.047	-0.036	16.743	0.677	0.677	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.799	0.894	17.648	13.991	13.991	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.004	0.002	13.029	0.218	0.218	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.869	0.943	16.094	14.074	14.074	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.042	0.018	14.076	0.136	0.136	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.006	0.005	16.145	0.182	0.182	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.012	0.005	14.894	0.570	0.570	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.907	0.959	16.113	15.289	15.289	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.007	0.009	11.757	0.408	0.408	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.972	0.973	13.476	18.447	18.447	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.039	0.019	8.702	0.730	0.730	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.004	0.014	8.930	0.652	0.652	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.006	-0.004	5.749	-2.207	-2.207	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.005	-0.015	3.682	1.288	1.526	0.006	-0.054	-0.190	0.000
71	A	71	GLY	0	0.006	-0.005	6.229	1.106	1.106	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.045	0.012	9.503	1.794	1.794	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.000	-0.006	11.286	-0.230	-0.230	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.021	-0.021	11.843	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.021	0.021	15.810	0.413	0.413	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.011	-0.016	15.279	-0.897	-0.897	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.827	-0.930	18.781	-12.100	-12.100	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.028	-0.027	21.269	-0.603	-0.603	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.027	-0.016	21.643	0.589	0.589	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.888	-0.919	24.290	-11.805	-11.805	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.003	-0.038	26.373	-0.091	-0.091	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.001	-0.016	28.917	0.326	0.326	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.936	-0.969	32.468	-8.493	-8.493	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.022	-0.004	30.820	0.058	0.058	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.017	0.001	30.918	0.106	0.106	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.881	0.983	29.914	9.864	9.864	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.028	0.002	26.105	0.327	0.327	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.021	-0.007	26.660	0.162	0.162	0.000	0.000	0.000	0.000
89	A	90	MET	0	-0.012	0.015	21.178	-0.565	-0.565	0.000	0.000	0.000	0.000
90	A	91	TRP	0	0.002	-0.008	17.652	0.178	0.178	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.028	-0.013	22.841	0.091	0.091	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.006	0.000	22.882	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.914	0.964	25.519	10.448	10.448	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.021	0.007	29.093	-0.280	-0.280	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.007	0.005	30.661	0.010	0.010	0.000	0.000	0.000	0.000

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