FMO DATABASE

FMODB ID: MVRKZ

Calculation Name: 1R77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R77

Chain ID: A

ChEMBL ID:

UniProt ID: O05156

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-753800.161923
FMO2-HF: Nuclear repulsion	714785.949265
FMO2-HF: Total energy	-39014.212659
FMO2-MP2: Total energy	-39129.438073

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:264:ASP)

Summations of interaction energy for fragment #1(A:264:ASP)

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.
-189.733	-198.141	35.703	-15.88	-11.416	0.114

Interaction energy analysis for fragmet #1(A:264:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.796 / q_NPA : -0.900

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	266	ASP	-1	-0.927	-0.966	3.128	42.889	46.275	0.186	-1.502	-2.070	-0.002
4	A	267	LYS	1	0.852	0.927	1.705	-110.240	-122.244	35.518	-14.357	-9.157	0.116
5	A	268	VAL	0	-0.053	-0.021	4.508	-4.253	-4.043	-0.001	-0.021	-0.189	0.000
6	A	269	LYS	1	0.843	0.935	7.082	-28.771	-28.771	0.000	0.000	0.000	0.000
7	A	270	LEU	0	0.041	0.022	8.378	1.329	1.329	0.000	0.000	0.000	0.000
8	A	271	TYR	0	-0.068	-0.077	7.029	-1.029	-1.029	0.000	0.000	0.000	0.000
9	A	272	LYS	1	0.920	0.966	10.728	-17.560	-17.560	0.000	0.000	0.000	0.000
10	A	273	THR	0	0.070	0.036	13.390	1.048	1.048	0.000	0.000	0.000	0.000
11	A	274	ASN	0	0.001	0.007	15.254	-0.720	-0.720	0.000	0.000	0.000	0.000
12	A	275	LYS	1	0.997	0.980	18.732	-11.322	-11.322	0.000	0.000	0.000	0.000
13	A	276	TYR	0	-0.037	-0.016	20.047	-0.400	-0.400	0.000	0.000	0.000	0.000
14	A	277	GLY	0	0.052	0.033	17.338	0.084	0.084	0.000	0.000	0.000	0.000
15	A	278	THR	0	-0.041	-0.009	15.227	0.804	0.804	0.000	0.000	0.000	0.000
16	A	279	LEU	0	0.016	0.026	8.871	-0.315	-0.315	0.000	0.000	0.000	0.000
17	A	280	TYR	0	-0.020	-0.027	12.439	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	281	LYS	1	0.870	0.939	8.899	-25.858	-25.858	0.000	0.000	0.000	0.000
19	A	282	SER	0	-0.026	-0.009	13.154	-0.742	-0.742	0.000	0.000	0.000	0.000
20	A	283	GLU	-1	-0.841	-0.932	12.383	22.093	22.093	0.000	0.000	0.000	0.000
21	A	284	SER	0	0.009	0.009	16.153	-0.451	-0.451	0.000	0.000	0.000	0.000
22	A	285	ALA	0	-0.030	-0.001	16.901	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.039	-0.023	18.924	-0.791	-0.791	0.000	0.000	0.000	0.000
24	A	287	PHE	0	0.033	0.015	16.822	0.584	0.584	0.000	0.000	0.000	0.000
25	A	288	THR	0	-0.028	-0.034	19.585	-0.546	-0.546	0.000	0.000	0.000	0.000
26	A	289	ALA	0	0.031	0.031	20.838	0.543	0.543	0.000	0.000	0.000	0.000
27	A	290	ASN	0	0.022	0.002	19.907	-0.627	-0.627	0.000	0.000	0.000	0.000
28	A	291	THR	0	-0.021	-0.032	21.985	-0.524	-0.524	0.000	0.000	0.000	0.000
29	A	292	ASP	-1	-0.823	-0.907	24.628	10.382	10.382	0.000	0.000	0.000	0.000
30	A	293	ILE	0	-0.034	-0.011	20.286	0.141	0.141	0.000	0.000	0.000	0.000
31	A	294	ILE	0	-0.010	0.007	24.295	-0.331	-0.331	0.000	0.000	0.000	0.000
32	A	295	THR	0	-0.031	-0.018	23.684	0.399	0.399	0.000	0.000	0.000	0.000
33	A	296	ARG	1	0.911	0.954	23.424	-12.078	-12.078	0.000	0.000	0.000	0.000
34	A	297	LEU	0	0.050	0.018	25.295	0.138	0.138	0.000	0.000	0.000	0.000
35	A	298	THR	0	0.011	-0.004	26.257	0.166	0.166	0.000	0.000	0.000	0.000
36	A	299	GLY	0	0.013	-0.005	22.744	0.132	0.132	0.000	0.000	0.000	0.000
37	A	300	PRO	0	-0.043	-0.011	17.922	-0.379	-0.379	0.000	0.000	0.000	0.000
38	A	301	PHE	0	0.055	0.023	19.338	0.568	0.568	0.000	0.000	0.000	0.000
39	A	302	ARG	1	0.831	0.880	19.902	-15.255	-15.255	0.000	0.000	0.000	0.000
40	A	303	SER	0	-0.021	-0.004	23.594	-0.350	-0.350	0.000	0.000	0.000	0.000
41	A	304	MET	0	-0.018	0.021	24.986	-0.671	-0.671	0.000	0.000	0.000	0.000
42	A	305	PRO	0	0.054	0.020	27.265	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	306	GLN	0	0.006	-0.006	28.310	0.353	0.353	0.000	0.000	0.000	0.000
44	A	307	SER	0	-0.034	-0.018	27.627	-0.464	-0.464	0.000	0.000	0.000	0.000
45	A	308	GLY	0	0.031	-0.004	28.665	-0.396	-0.396	0.000	0.000	0.000	0.000
46	A	309	VAL	0	0.014	0.009	27.676	0.298	0.298	0.000	0.000	0.000	0.000
47	A	310	LEU	0	-0.056	-0.004	22.988	-0.302	-0.302	0.000	0.000	0.000	0.000
48	A	311	ARG	1	0.979	0.980	26.338	-9.091	-9.091	0.000	0.000	0.000	0.000
49	A	312	LYS	1	0.983	0.996	25.903	-10.137	-10.137	0.000	0.000	0.000	0.000
50	A	313	GLY	0	-0.040	-0.027	25.633	-0.424	-0.424	0.000	0.000	0.000	0.000
51	A	314	LEU	0	-0.056	-0.011	26.856	-0.190	-0.190	0.000	0.000	0.000	0.000
52	A	315	THR	0	0.033	0.022	23.141	0.610	0.610	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.054	-0.002	21.083	-0.469	-0.469	0.000	0.000	0.000	0.000
54	A	317	LYS	1	0.967	0.968	22.349	-10.432	-10.432	0.000	0.000	0.000	0.000
55	A	318	TYR	0	-0.043	-0.045	14.616	-0.650	-0.650	0.000	0.000	0.000	0.000
56	A	319	ASP	-1	-0.816	-0.893	19.955	13.303	13.303	0.000	0.000	0.000	0.000
57	A	320	GLU	-1	-0.865	-0.930	16.749	15.521	15.521	0.000	0.000	0.000	0.000
58	A	321	VAL	0	-0.030	-0.008	11.344	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	322	MET	0	-0.021	-0.025	13.390	0.117	0.117	0.000	0.000	0.000	0.000
60	A	323	LYS	1	0.926	0.989	5.486	-39.090	-39.090	0.000	0.000	0.000	0.000
61	A	324	GLN	0	0.059	0.010	12.295	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	325	ASP	-1	-0.720	-0.835	15.354	14.644	14.644	0.000	0.000	0.000	0.000
63	A	326	GLY	0	0.025	0.023	14.380	-0.613	-0.613	0.000	0.000	0.000	0.000
64	A	327	HIS	0	-0.108	-0.065	13.760	-0.224	-0.224	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.001	0.011	9.548	0.826	0.826	0.000	0.000	0.000	0.000
66	A	329	TRP	0	-0.066	-0.054	12.605	-1.804	-1.804	0.000	0.000	0.000	0.000
67	A	330	VAL	0	0.004	0.013	14.936	0.856	0.856	0.000	0.000	0.000	0.000
68	A	331	GLY	0	0.008	0.003	17.241	-0.654	-0.654	0.000	0.000	0.000	0.000
69	A	332	TYR	0	0.033	0.000	20.406	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	333	ASN	0	0.014	0.022	23.457	0.172	0.172	0.000	0.000	0.000	0.000
71	A	334	THR	0	-0.022	-0.012	27.246	-0.186	-0.186	0.000	0.000	0.000	0.000
72	A	335	ASN	0	0.073	0.017	29.791	0.175	0.175	0.000	0.000	0.000	0.000
73	A	336	SER	0	-0.040	-0.006	33.060	-0.192	-0.192	0.000	0.000	0.000	0.000
74	A	337	GLY	0	0.059	0.029	31.660	-0.140	-0.140	0.000	0.000	0.000	0.000
75	A	338	LYS	1	0.872	0.956	29.655	-9.512	-9.512	0.000	0.000	0.000	0.000
76	A	339	ARG	1	0.795	0.872	21.465	-12.632	-12.632	0.000	0.000	0.000	0.000
77	A	340	VAL	0	-0.053	-0.033	24.164	-0.202	-0.202	0.000	0.000	0.000	0.000
78	A	341	TYR	0	0.026	0.022	20.123	0.550	0.550	0.000	0.000	0.000	0.000
79	A	342	LEU	0	0.000	-0.016	19.712	-0.511	-0.511	0.000	0.000	0.000	0.000
80	A	343	PRO	0	0.001	0.034	17.304	0.831	0.831	0.000	0.000	0.000	0.000
81	A	344	VAL	0	0.030	-0.017	13.709	-0.525	-0.525	0.000	0.000	0.000	0.000
82	A	345	ARG	1	0.906	0.955	9.274	-25.339	-25.339	0.000	0.000	0.000	0.000
83	A	346	THR	0	0.051	0.030	13.679	0.331	0.331	0.000	0.000	0.000	0.000
84	A	347	TRP	0	-0.014	-0.015	7.716	0.859	0.859	0.000	0.000	0.000	0.000
85	A	348	ASN	0	0.060	0.032	10.069	-1.740	-1.740	0.000	0.000	0.000	0.000
86	A	349	GLU	-1	-0.809	-0.915	9.708	22.396	22.396	0.000	0.000	0.000	0.000
87	A	350	SER	0	-0.025	-0.009	11.371	0.051	0.051	0.000	0.000	0.000	0.000
88	A	351	THR	0	-0.045	-0.020	8.281	-0.742	-0.742	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.063	-0.020	5.782	4.643	4.643	0.000	0.000	0.000	0.000
90	A	353	GLU	-1	-0.926	-0.964	5.723	30.244	30.244	0.000	0.000	0.000	0.000
91	A	354	LEU	0	-0.037	-0.020	5.576	-3.007	-3.007	0.000	0.000	0.000	0.000
92	A	355	GLY	0	0.038	0.036	8.771	-0.575	-0.575	0.000	0.000	0.000	0.000
93	A	356	PRO	0	-0.006	-0.022	11.574	1.137	1.137	0.000	0.000	0.000	0.000
94	A	357	LEU	0	-0.029	0.005	12.668	-0.185	-0.185	0.000	0.000	0.000	0.000
95	A	358	TRP	0	-0.002	-0.010	14.263	-0.702	-0.702	0.000	0.000	0.000	0.000
96	A	359	GLY	0	0.030	-0.011	17.382	-0.926	-0.926	0.000	0.000	0.000	0.000
97	A	360	THR	0	-0.042	-0.011	17.063	0.720	0.720	0.000	0.000	0.000	0.000
98	A	361	ILE	0	0.033	0.021	12.926	-0.588	-0.588	0.000	0.000	0.000	0.000
99	A	362	LYS	1	0.968	0.993	16.640	-13.438	-13.438	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:264:ASP)