FMO DATABASE

FMODB ID: 72Y8K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-754147.310702
FMO2-HF: Nuclear repulsion	715132.791549
FMO2-HF: Total energy	-39014.519153
FMO2-MP2: Total energy	-39129.705195

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.
-187.984	-187.02	21.522	-11.89	-10.598	0.092

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 : -0.799 / q_NPA : -0.888

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	-0.885	-0.934	2.676	53.547	57.752	0.892	-2.175	-2.923	-0.009
4	A	267	LYS	1	0.800	0.875	1.682	-116.508	-119.948	20.631	-9.696	-7.496	0.101
5	A	268	VAL	0	-0.042	-0.016	4.566	-4.528	-4.329	-0.001	-0.019	-0.179	0.000
6	A	269	LYS	1	0.807	0.912	7.033	-29.231	-29.231	0.000	0.000	0.000	0.000
7	A	270	LEU	0	0.039	0.019	8.389	1.641	1.641	0.000	0.000	0.000	0.000
8	A	271	TYR	0	-0.059	-0.072	7.017	-1.076	-1.076	0.000	0.000	0.000	0.000
9	A	272	LYS	1	0.903	0.961	10.739	-18.332	-18.332	0.000	0.000	0.000	0.000
10	A	273	THR	0	0.076	0.033	13.400	1.087	1.087	0.000	0.000	0.000	0.000
11	A	274	ASN	0	0.000	0.005	15.262	-0.985	-0.985	0.000	0.000	0.000	0.000
12	A	275	LYS	1	1.002	0.988	18.740	-11.389	-11.389	0.000	0.000	0.000	0.000
13	A	276	TYR	0	-0.031	-0.014	20.027	-0.445	-0.445	0.000	0.000	0.000	0.000
14	A	277	GLY	0	0.049	0.032	17.345	0.096	0.096	0.000	0.000	0.000	0.000
15	A	278	THR	0	-0.040	-0.007	15.343	0.877	0.877	0.000	0.000	0.000	0.000
16	A	279	LEU	0	0.024	0.028	8.969	-0.304	-0.304	0.000	0.000	0.000	0.000
17	A	280	TYR	0	-0.015	-0.024	12.447	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	281	LYS	1	0.822	0.906	8.974	-25.918	-25.918	0.000	0.000	0.000	0.000
19	A	282	SER	0	-0.037	-0.011	13.165	-0.904	-0.904	0.000	0.000	0.000	0.000
20	A	283	GLU	-1	-0.768	-0.890	11.987	23.032	23.032	0.000	0.000	0.000	0.000
21	A	284	SER	0	0.021	0.015	16.153	-0.404	-0.404	0.000	0.000	0.000	0.000
22	A	285	ALA	0	-0.041	-0.001	16.823	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.026	-0.020	18.849	-0.764	-0.764	0.000	0.000	0.000	0.000
24	A	287	PHE	0	0.033	0.014	16.795	0.594	0.594	0.000	0.000	0.000	0.000
25	A	288	THR	0	0.000	0.006	19.517	-0.661	-0.661	0.000	0.000	0.000	0.000
26	A	289	ALA	0	0.042	0.045	20.781	0.529	0.529	0.000	0.000	0.000	0.000
27	A	290	ASN	0	0.019	0.004	19.494	-0.614	-0.614	0.000	0.000	0.000	0.000
28	A	291	THR	0	0.009	-0.017	22.007	-0.512	-0.512	0.000	0.000	0.000	0.000
29	A	292	ASP	-1	-0.810	-0.896	24.581	10.415	10.415	0.000	0.000	0.000	0.000
30	A	293	ILE	0	0.001	0.010	20.182	0.105	0.105	0.000	0.000	0.000	0.000
31	A	294	ILE	0	-0.001	0.008	24.295	-0.340	-0.340	0.000	0.000	0.000	0.000
32	A	295	THR	0	-0.011	-0.007	23.609	0.398	0.398	0.000	0.000	0.000	0.000
33	A	296	ARG	1	0.896	0.944	23.499	-11.976	-11.976	0.000	0.000	0.000	0.000
34	A	297	LEU	0	0.049	0.021	25.295	0.124	0.124	0.000	0.000	0.000	0.000
35	A	298	THR	0	0.013	-0.007	26.257	0.181	0.181	0.000	0.000	0.000	0.000
36	A	299	GLY	0	0.013	-0.006	22.752	0.151	0.151	0.000	0.000	0.000	0.000
37	A	300	PRO	0	-0.048	-0.013	17.911	-0.397	-0.397	0.000	0.000	0.000	0.000
38	A	301	PHE	0	0.049	0.017	19.338	0.580	0.580	0.000	0.000	0.000	0.000
39	A	302	ARG	1	0.832	0.868	19.986	-15.326	-15.326	0.000	0.000	0.000	0.000
40	A	303	SER	0	-0.016	-0.004	23.594	-0.359	-0.359	0.000	0.000	0.000	0.000
41	A	304	MET	0	-0.013	0.023	25.084	-0.683	-0.683	0.000	0.000	0.000	0.000
42	A	305	PRO	0	0.056	0.024	27.265	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	306	GLN	0	-0.006	-0.005	28.309	0.253	0.253	0.000	0.000	0.000	0.000
44	A	307	SER	0	-0.043	-0.020	27.625	-0.472	-0.472	0.000	0.000	0.000	0.000
45	A	308	GLY	0	0.031	-0.007	28.661	-0.403	-0.403	0.000	0.000	0.000	0.000
46	A	309	VAL	0	-0.009	-0.005	27.677	0.296	0.296	0.000	0.000	0.000	0.000
47	A	310	LEU	0	-0.041	0.005	22.960	-0.295	-0.295	0.000	0.000	0.000	0.000
48	A	311	ARG	1	0.967	0.975	26.282	-9.179	-9.179	0.000	0.000	0.000	0.000
49	A	312	LYS	1	0.896	0.944	25.883	-10.131	-10.131	0.000	0.000	0.000	0.000
50	A	313	GLY	0	-0.020	-0.024	25.578	-0.442	-0.442	0.000	0.000	0.000	0.000
51	A	314	LEU	0	-0.061	-0.008	26.791	-0.172	-0.172	0.000	0.000	0.000	0.000
52	A	315	THR	0	-0.003	-0.026	23.058	0.330	0.330	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.047	-0.007	21.147	-0.429	-0.429	0.000	0.000	0.000	0.000
54	A	317	LYS	1	0.962	0.968	22.269	-10.517	-10.517	0.000	0.000	0.000	0.000
55	A	318	TYR	0	-0.033	-0.022	14.211	-0.568	-0.568	0.000	0.000	0.000	0.000
56	A	319	ASP	-1	-0.814	-0.891	19.981	13.361	13.361	0.000	0.000	0.000	0.000
57	A	320	GLU	-1	-0.858	-0.923	17.017	15.519	15.519	0.000	0.000	0.000	0.000
58	A	321	VAL	0	-0.029	-0.009	11.434	-0.108	-0.108	0.000	0.000	0.000	0.000
59	A	322	MET	0	-0.028	-0.019	13.459	0.200	0.200	0.000	0.000	0.000	0.000
60	A	323	LYS	1	0.915	0.985	5.699	-39.104	-39.104	0.000	0.000	0.000	0.000
61	A	324	GLN	0	0.054	0.001	12.295	-0.145	-0.145	0.000	0.000	0.000	0.000
62	A	325	ASP	-1	-0.714	-0.813	15.360	14.597	14.597	0.000	0.000	0.000	0.000
63	A	326	GLY	0	0.033	0.029	14.421	-0.705	-0.705	0.000	0.000	0.000	0.000
64	A	327	HIS	0	-0.099	-0.060	13.770	-0.310	-0.310	0.000	0.000	0.000	0.000
65	A	328	VAL	0	-0.001	0.007	9.542	0.848	0.848	0.000	0.000	0.000	0.000
66	A	329	TRP	0	-0.070	-0.055	12.605	-1.872	-1.872	0.000	0.000	0.000	0.000
67	A	330	VAL	0	-0.001	0.007	14.936	0.881	0.881	0.000	0.000	0.000	0.000
68	A	331	GLY	0	0.013	0.012	17.241	-0.652	-0.652	0.000	0.000	0.000	0.000
69	A	332	TYR	0	0.033	0.003	20.406	-0.078	-0.078	0.000	0.000	0.000	0.000
70	A	333	ASN	0	0.006	0.002	23.457	0.196	0.196	0.000	0.000	0.000	0.000
71	A	334	THR	0	-0.011	-0.004	27.246	-0.187	-0.187	0.000	0.000	0.000	0.000
72	A	335	ASN	0	0.045	0.007	29.791	0.176	0.176	0.000	0.000	0.000	0.000
73	A	336	SER	0	-0.011	0.005	33.060	-0.175	-0.175	0.000	0.000	0.000	0.000
74	A	337	GLY	0	0.051	0.026	31.659	-0.143	-0.143	0.000	0.000	0.000	0.000
75	A	338	LYS	1	0.879	0.960	29.932	-9.491	-9.491	0.000	0.000	0.000	0.000
76	A	339	ARG	1	0.806	0.872	21.267	-12.864	-12.864	0.000	0.000	0.000	0.000
77	A	340	VAL	0	-0.077	-0.045	24.379	-0.186	-0.186	0.000	0.000	0.000	0.000
78	A	341	TYR	0	0.023	0.022	20.146	0.517	0.517	0.000	0.000	0.000	0.000
79	A	342	LEU	0	0.000	-0.015	19.803	-0.519	-0.519	0.000	0.000	0.000	0.000
80	A	343	PRO	0	0.010	0.036	17.303	0.820	0.820	0.000	0.000	0.000	0.000
81	A	344	VAL	0	0.019	-0.018	13.705	-0.510	-0.510	0.000	0.000	0.000	0.000
82	A	345	ARG	1	0.911	0.953	8.920	-25.166	-25.166	0.000	0.000	0.000	0.000
83	A	346	THR	0	0.052	0.028	13.735	0.286	0.286	0.000	0.000	0.000	0.000
84	A	347	TRP	0	-0.029	-0.024	7.845	0.870	0.870	0.000	0.000	0.000	0.000
85	A	348	ASN	0	0.017	0.008	10.111	-2.255	-2.255	0.000	0.000	0.000	0.000
86	A	349	GLU	-1	-0.813	-0.912	9.748	22.801	22.801	0.000	0.000	0.000	0.000
87	A	350	SER	0	-0.032	-0.012	11.416	0.243	0.243	0.000	0.000	0.000	0.000
88	A	351	THR	0	-0.044	-0.032	8.649	-0.505	-0.505	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.075	-0.023	5.822	4.650	4.650	0.000	0.000	0.000	0.000
90	A	353	GLU	-1	-0.856	-0.918	5.755	28.865	28.865	0.000	0.000	0.000	0.000
91	A	354	LEU	0	-0.031	-0.015	5.904	-2.751	-2.751	0.000	0.000	0.000	0.000
92	A	355	GLY	0	0.034	0.033	8.788	-0.676	-0.676	0.000	0.000	0.000	0.000
93	A	356	PRO	0	-0.001	-0.016	11.546	1.158	1.158	0.000	0.000	0.000	0.000
94	A	357	LEU	0	-0.045	-0.003	12.667	-0.164	-0.164	0.000	0.000	0.000	0.000
95	A	358	TRP	0	0.003	-0.009	14.219	-0.794	-0.794	0.000	0.000	0.000	0.000
96	A	359	GLY	0	0.037	-0.005	17.331	-0.884	-0.884	0.000	0.000	0.000	0.000
97	A	360	THR	0	-0.055	-0.020	16.992	0.488	0.488	0.000	0.000	0.000	0.000
98	A	361	ILE	0	0.037	0.022	13.084	-0.559	-0.559	0.000	0.000	0.000	0.000
99	A	362	LYS	1	0.982	1.000	16.576	-13.450	-13.450	0.000	0.000	0.000	0.000

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