FMO DATABASE

FMODB ID: 179VZ

Calculation Name: 5HRJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HRJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2VL90

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-687059.30627
FMO2-HF: Nuclear repulsion	648137.171375
FMO2-HF: Total energy	-38922.134896
FMO2-MP2: Total energy	-39029.754572

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:477:PRO)

Summations of interaction energy for fragment #1(A:477:PRO)

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.
-18.153	-5.669	8.884	-7.767	-13.6	-0.04

Interaction energy analysis for fragmet #1(A:477:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.003

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	A	479	LEU	0	0.003	0.019	3.801	-1.453	1.487	-0.025	-1.538	-1.376	0.006
4	A	480	VAL	0	-0.059	-0.024	6.203	0.000	0.000	0.000	0.000	0.000	0.000
5	A	481	GLY	0	0.019	-0.002	9.495	0.059	0.059	0.000	0.000	0.000	0.000
6	A	482	GLY	0	0.016	0.024	11.893	0.035	0.035	0.000	0.000	0.000	0.000
7	A	483	ASP	-1	-0.960	-0.980	13.374	-0.281	-0.281	0.000	0.000	0.000	0.000
8	A	484	ILE	0	-0.032	-0.015	13.601	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	485	PRO	0	0.019	-0.013	10.541	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	486	CYS	0	-0.059	-0.022	8.047	0.033	0.033	0.000	0.000	0.000	0.000
11	A	487	SER	0	-0.021	-0.006	10.098	0.088	0.088	0.000	0.000	0.000	0.000
12	A	488	GLY	0	0.047	0.013	9.555	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	489	ARG	1	0.823	0.915	8.892	-0.310	-0.310	0.000	0.000	0.000	0.000
14	A	490	VAL	0	0.017	0.011	3.977	-0.209	-0.099	0.000	-0.018	-0.092	0.000
15	A	491	GLU	-1	-0.818	-0.912	4.476	0.762	0.893	-0.001	-0.031	-0.100	0.000
16	A	492	VAL	0	0.037	0.008	2.300	-1.035	0.973	3.069	-2.229	-2.849	-0.013
17	A	493	GLN	0	-0.041	-0.021	3.354	-1.994	-2.023	0.010	0.182	-0.162	0.000
18	A	494	HIS	0	0.009	0.005	5.449	0.018	0.018	0.000	0.000	0.000	0.000
19	A	495	GLY	0	-0.022	-0.012	8.884	-0.318	-0.318	0.000	0.000	0.000	0.000
20	A	496	ASP	-1	-0.873	-0.926	10.405	1.097	1.097	0.000	0.000	0.000	0.000
21	A	497	THR	0	-0.083	-0.037	10.711	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	498	TRP	0	0.024	-0.002	2.440	-0.339	0.267	0.605	-0.452	-0.759	0.002
23	A	499	GLY	0	0.016	0.019	6.789	-0.459	-0.459	0.000	0.000	0.000	0.000
24	A	500	THR	0	-0.039	-0.026	6.808	0.405	0.405	0.000	0.000	0.000	0.000
25	A	501	VAL	0	0.053	0.023	6.659	0.081	0.081	0.000	0.000	0.000	0.000
26	A	502	CYS	0	-0.065	-0.009	9.763	-0.199	-0.199	0.000	0.000	0.000	0.000
27	A	503	ASP	-1	-0.840	-0.943	12.833	0.124	0.124	0.000	0.000	0.000	0.000
28	A	504	SER	0	-0.078	-0.057	14.368	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	505	ASP	-1	-0.702	-0.823	12.592	0.333	0.333	0.000	0.000	0.000	0.000
30	A	506	PHE	0	-0.011	0.000	6.165	0.033	0.033	0.000	0.000	0.000	0.000
31	A	507	SER	0	0.037	0.022	11.572	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	508	LEU	0	0.036	-0.013	11.552	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	509	GLU	-1	-0.866	-0.928	11.730	-0.427	-0.427	0.000	0.000	0.000	0.000
34	A	510	ALA	0	0.019	0.005	8.338	-0.138	-0.138	0.000	0.000	0.000	0.000
35	A	511	ALA	0	0.003	-0.008	6.977	-0.263	-0.263	0.000	0.000	0.000	0.000
36	A	512	SER	0	-0.033	-0.017	7.656	-0.280	-0.280	0.000	0.000	0.000	0.000
37	A	513	VAL	0	-0.012	0.004	5.313	-0.167	-0.167	0.000	0.000	0.000	0.000
38	A	514	LEU	0	0.029	0.016	2.779	-1.775	-0.554	0.549	-0.365	-1.405	0.001
39	A	515	CYS	0	-0.119	-0.060	4.156	-0.609	-0.468	-0.001	-0.016	-0.124	0.000
40	A	516	ARG	1	0.861	0.923	6.991	0.909	0.909	0.000	0.000	0.000	0.000
41	A	517	GLU	-1	-0.862	-0.940	2.599	-10.294	-7.051	3.162	-2.532	-3.874	-0.034
42	A	518	LEU	0	-0.079	-0.039	2.582	-1.440	-0.196	0.563	-0.400	-1.406	0.000
43	A	519	GLN	0	-0.023	-0.007	5.020	0.264	0.279	-0.001	-0.003	-0.011	0.000
44	A	521	GLY	0	-0.031	-0.006	9.632	0.163	0.163	0.000	0.000	0.000	0.000
45	A	522	THR	0	0.002	-0.008	10.887	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	523	VAL	0	0.014	0.000	10.743	0.013	0.013	0.000	0.000	0.000	0.000
47	A	524	VAL	0	-0.003	0.016	12.110	0.053	0.053	0.000	0.000	0.000	0.000
48	A	525	SER	0	-0.056	-0.046	13.629	0.063	0.063	0.000	0.000	0.000	0.000
49	A	526	LEU	0	0.021	0.024	10.822	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	527	LEU	0	-0.060	-0.035	12.801	0.013	0.013	0.000	0.000	0.000	0.000
51	A	528	GLY	0	0.052	0.019	13.719	0.028	0.028	0.000	0.000	0.000	0.000
52	A	529	GLY	0	-0.048	-0.022	16.239	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	530	ALA	0	0.012	0.010	15.021	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	531	HIS	0	-0.006	0.015	15.018	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	532	PHE	0	-0.027	-0.012	12.036	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	533	GLY	0	-0.002	0.011	14.821	0.002	0.002	0.000	0.000	0.000	0.000
57	A	534	GLU	-1	-0.929	-0.970	14.407	0.171	0.171	0.000	0.000	0.000	0.000
58	A	535	GLY	0	-0.028	-0.013	12.467	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	536	SER	0	-0.074	-0.048	13.033	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	537	GLY	0	-0.014	-0.017	12.897	0.082	0.082	0.000	0.000	0.000	0.000
61	A	538	GLN	0	0.043	0.023	11.392	-0.155	-0.155	0.000	0.000	0.000	0.000
62	A	539	ILE	0	-0.055	-0.028	11.610	0.058	0.058	0.000	0.000	0.000	0.000
63	A	540	TRP	0	-0.027	-0.015	6.569	-0.152	-0.152	0.000	0.000	0.000	0.000
64	A	541	ALA	0	0.011	0.004	11.356	-0.127	-0.127	0.000	0.000	0.000	0.000
65	A	542	GLU	-1	-0.950	-0.980	12.138	0.684	0.684	0.000	0.000	0.000	0.000
66	A	543	GLU	-1	-0.891	-0.962	11.526	0.323	0.323	0.000	0.000	0.000	0.000
67	A	544	PHE	0	0.005	-0.017	6.532	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	545	GLN	0	-0.054	-0.034	10.148	-0.126	-0.126	0.000	0.000	0.000	0.000
69	A	546	CYS	0	-0.167	-0.048	8.871	-0.126	-0.126	0.000	0.000	0.000	0.000
70	A	547	GLU	-1	-0.919	-0.971	11.742	-0.215	-0.215	0.000	0.000	0.000	0.000
71	A	548	GLY	0	0.073	0.048	11.871	0.008	0.008	0.000	0.000	0.000	0.000
72	A	549	HIS	0	-0.107	-0.046	11.473	-0.142	-0.142	0.000	0.000	0.000	0.000
73	A	550	GLU	-1	-0.760	-0.875	9.120	-0.398	-0.398	0.000	0.000	0.000	0.000
74	A	551	SER	0	-0.043	-0.039	9.051	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	552	HIS	0	0.004	0.008	4.591	-0.235	-0.126	-0.001	-0.008	-0.099	0.000
76	A	553	LEU	0	0.059	0.013	2.301	-0.096	0.649	0.955	-0.357	-1.343	-0.002
77	A	554	SER	0	-0.067	-0.031	5.098	0.414	0.414	0.000	0.000	0.000	0.000
78	A	555	LEU	0	-0.036	-0.015	6.855	0.106	0.106	0.000	0.000	0.000	0.000
79	A	557	PRO	0	0.006	0.015	10.683	0.133	0.133	0.000	0.000	0.000	0.000
80	A	558	VAL	0	0.007	0.009	11.129	0.008	0.008	0.000	0.000	0.000	0.000
81	A	559	ALA	0	-0.006	0.000	13.666	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	560	PRO	0	-0.017	0.003	15.243	0.055	0.055	0.000	0.000	0.000	0.000
83	A	561	ARG	1	0.827	0.908	15.275	-0.375	-0.375	0.000	0.000	0.000	0.000
84	A	562	PRO	0	-0.086	-0.033	17.130	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	563	ASP	-1	-0.953	-0.990	20.384	0.200	0.200	0.000	0.000	0.000	0.000
86	A	564	GLY	0	0.036	0.029	22.448	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	565	THR	0	-0.035	-0.018	17.603	0.038	0.038	0.000	0.000	0.000	0.000
88	A	567	SER	0	0.053	0.025	18.436	0.031	0.031	0.000	0.000	0.000	0.000
89	A	568	HIS	1	0.894	0.931	13.243	-0.515	-0.515	0.000	0.000	0.000	0.000
90	A	569	SER	0	-0.024	-0.014	16.272	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	570	ARG	1	0.889	0.938	16.870	-0.214	-0.214	0.000	0.000	0.000	0.000
92	A	571	ASP	-1	-0.729	-0.839	11.867	0.483	0.483	0.000	0.000	0.000	0.000
93	A	572	VAL	0	0.004	0.002	8.964	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	573	GLY	0	0.010	-0.002	9.413	0.063	0.063	0.000	0.000	0.000	0.000
95	A	574	VAL	0	-0.007	-0.001	6.881	0.014	0.014	0.000	0.000	0.000	0.000
96	A	575	VAL	0	0.036	0.014	10.012	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	577	SER	0	0.004	0.015	11.463	0.062	0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:477:PRO)