FMO DATABASE

FMODB ID: 94RV2

Calculation Name: 5TDQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TDQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H3P7

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1211142.955703
FMO2-HF: Nuclear repulsion	1158541.95064
FMO2-HF: Total energy	-52601.005063
FMO2-MP2: Total energy	-52757.21935

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:367:PRO)

Summations of interaction energy for fragment #1(A:367: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.
-4.056	-1.225	0.009	-1.068	-1.769	0

Interaction energy analysis for fragmet #1(A:367:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.008

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	369	ILE	0	0.007	0.009	3.496	-1.391	0.566	-0.007	-0.843	-1.107	0.001
4	A	370	ALA	0	-0.003	0.012	5.892	0.303	0.303	0.000	0.000	0.000	0.000
5	A	371	ALA	0	0.027	0.011	9.308	-0.141	-0.141	0.000	0.000	0.000	0.000
6	A	372	PRO	0	-0.010	-0.002	12.107	0.066	0.066	0.000	0.000	0.000	0.000
7	A	373	SER	0	-0.041	-0.014	14.594	0.020	0.020	0.000	0.000	0.000	0.000
8	A	374	MET	0	-0.007	-0.023	17.197	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	375	TRP	0	-0.058	-0.005	20.879	0.008	0.008	0.000	0.000	0.000	0.000
10	A	376	THR	0	-0.014	-0.021	24.913	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	377	ARG	1	0.878	0.908	28.170	0.057	0.057	0.000	0.000	0.000	0.000
12	A	378	PRO	0	0.089	0.056	31.371	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	379	GLN	0	-0.037	-0.015	33.824	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	380	ILE	0	0.010	0.012	33.374	0.003	0.003	0.000	0.000	0.000	0.000
15	A	381	LYS	1	0.889	0.934	35.033	0.047	0.047	0.000	0.000	0.000	0.000
16	A	382	ASP	-1	-0.861	-0.917	37.243	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	383	PHE	0	-0.025	-0.013	28.680	0.001	0.001	0.000	0.000	0.000	0.000
18	A	384	LYS	1	0.847	0.905	34.433	0.064	0.064	0.000	0.000	0.000	0.000
19	A	385	GLU	-1	-0.811	-0.876	35.797	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	386	LYS	1	0.842	0.885	35.913	0.030	0.030	0.000	0.000	0.000	0.000
21	A	387	ILE	0	-0.106	-0.028	30.277	0.000	0.000	0.000	0.000	0.000	0.000
22	A	388	GLN	0	0.005	-0.010	34.256	0.002	0.002	0.000	0.000	0.000	0.000
23	A	389	GLN	0	-0.077	-0.023	37.296	0.003	0.003	0.000	0.000	0.000	0.000
24	A	390	ASP	-1	-0.884	-0.951	36.890	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	391	ALA	0	-0.092	-0.027	33.861	0.000	0.000	0.000	0.000	0.000	0.000
26	A	392	ASP	-1	-0.797	-0.899	33.347	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	393	SER	0	-0.098	-0.075	28.996	0.001	0.001	0.000	0.000	0.000	0.000
28	A	394	VAL	0	-0.044	-0.024	30.213	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	395	ILE	0	-0.017	0.000	26.990	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	396	THR	0	-0.035	-0.019	31.076	0.003	0.003	0.000	0.000	0.000	0.000
31	A	397	VAL	0	-0.014	-0.003	27.783	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	398	GLY	0	0.074	0.026	30.473	0.006	0.006	0.000	0.000	0.000	0.000
33	A	399	ARG	1	0.879	0.939	31.882	0.070	0.070	0.000	0.000	0.000	0.000
34	A	400	GLY	0	0.044	0.026	31.540	0.002	0.002	0.000	0.000	0.000	0.000
35	A	401	GLU	-1	-0.930	-0.954	28.639	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	402	VAL	0	0.013	-0.014	22.214	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	403	VAL	0	0.025	0.032	24.487	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	404	THR	0	-0.042	-0.024	18.467	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	405	VAL	0	0.014	0.014	21.376	0.010	0.010	0.000	0.000	0.000	0.000
40	A	406	ARG	1	0.807	0.887	16.913	0.166	0.166	0.000	0.000	0.000	0.000
41	A	407	VAL	0	0.024	0.000	17.661	0.026	0.026	0.000	0.000	0.000	0.000
42	A	408	PRO	0	0.008	0.011	15.778	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	409	THR	0	-0.031	-0.005	11.296	0.003	0.003	0.000	0.000	0.000	0.000
44	A	410	HIS	0	-0.077	-0.043	14.756	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	411	GLU	-1	-0.859	-0.937	14.866	0.152	0.152	0.000	0.000	0.000	0.000
46	A	412	GLU	-1	-0.856	-0.907	16.724	0.077	0.077	0.000	0.000	0.000	0.000
47	A	413	GLY	0	-0.016	-0.010	17.856	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	414	SER	0	0.006	-0.004	14.437	0.009	0.009	0.000	0.000	0.000	0.000
49	A	415	TYR	0	-0.008	-0.015	13.819	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	416	LEU	0	-0.015	0.030	15.207	0.006	0.006	0.000	0.000	0.000	0.000
51	A	417	PHE	0	0.024	-0.005	16.806	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	418	TRP	0	0.004	0.002	16.119	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	419	GLU	-1	-0.796	-0.862	22.022	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	420	PHE	0	-0.007	-0.023	22.967	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	421	ALA	0	0.029	0.019	27.278	0.002	0.002	0.000	0.000	0.000	0.000
56	A	422	THR	0	0.028	0.004	29.724	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	423	ASP	-1	-0.767	-0.847	32.381	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	424	ASN	0	-0.072	-0.039	35.845	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	425	TYR	0	-0.032	-0.017	34.223	0.002	0.002	0.000	0.000	0.000	0.000
60	A	426	ASP	-1	-0.685	-0.759	29.619	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	427	ILE	0	-0.021	-0.023	26.098	0.004	0.004	0.000	0.000	0.000	0.000
62	A	428	GLY	0	0.021	0.020	24.575	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	429	PHE	0	0.013	0.001	19.649	0.002	0.002	0.000	0.000	0.000	0.000
64	A	430	GLY	0	0.057	0.027	17.899	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	431	VAL	0	-0.041	-0.006	13.835	0.030	0.030	0.000	0.000	0.000	0.000
66	A	432	TYR	0	-0.013	-0.029	11.711	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	433	PHE	0	-0.015	-0.006	7.366	0.085	0.085	0.000	0.000	0.000	0.000
68	A	434	GLU	-1	-0.796	-0.905	8.899	-0.387	-0.387	0.000	0.000	0.000	0.000
69	A	435	TRP	0	0.032	0.020	3.618	-0.466	0.166	0.017	-0.193	-0.454	-0.001
70	A	436	THR	0	-0.048	-0.041	9.057	0.046	0.046	0.000	0.000	0.000	0.000
71	A	437	ASP	-1	-0.831	-0.885	12.734	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	438	SER	0	-0.009	0.005	15.297	0.018	0.018	0.000	0.000	0.000	0.000
73	A	439	PRO	0	-0.010	-0.003	17.994	0.005	0.005	0.000	0.000	0.000	0.000
74	A	440	ASN	0	0.001	-0.015	20.211	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	441	THR	0	0.003	0.005	21.514	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	442	ALA	0	-0.008	0.019	21.625	0.008	0.008	0.000	0.000	0.000	0.000
77	A	443	VAL	0	0.032	0.010	22.728	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	444	SER	0	-0.047	-0.020	22.880	0.006	0.006	0.000	0.000	0.000	0.000
79	A	445	VAL	0	0.027	0.024	24.613	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	476	LEU	0	-0.067	-0.047	8.901	0.008	0.008	0.000	0.000	0.000	0.000
81	A	477	ASP	-1	-0.845	-0.914	4.229	-2.821	-2.607	0.000	-0.030	-0.184	0.000
82	A	478	GLU	-1	-0.859	-0.924	7.573	-0.304	-0.304	0.000	0.000	0.000	0.000
83	A	479	ILE	0	-0.047	-0.014	8.601	-0.097	-0.097	0.000	0.000	0.000	0.000
84	A	480	VAL	0	-0.050	-0.039	11.204	0.063	0.063	0.000	0.000	0.000	0.000
85	A	481	PRO	0	0.048	0.043	14.075	0.018	0.018	0.000	0.000	0.000	0.000
86	A	482	VAL	0	-0.033	-0.020	16.049	0.042	0.042	0.000	0.000	0.000	0.000
87	A	483	TYR	0	-0.007	-0.003	18.859	0.005	0.005	0.000	0.000	0.000	0.000
88	A	484	ARG	1	0.804	0.864	22.307	0.126	0.126	0.000	0.000	0.000	0.000
89	A	485	ARG	1	0.874	0.944	19.346	0.216	0.216	0.000	0.000	0.000	0.000
90	A	486	ASP	-1	-0.812	-0.896	26.775	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	487	CYS	0	-0.061	-0.037	27.832	0.004	0.004	0.000	0.000	0.000	0.000
92	A	488	HIS	0	-0.028	-0.008	29.936	0.001	0.001	0.000	0.000	0.000	0.000
93	A	489	GLU	-1	-0.917	-0.957	33.148	-0.066	-0.066	0.000	0.000	0.000	0.000
94	A	490	GLU	-1	-0.909	-0.948	31.073	-0.061	-0.061	0.000	0.000	0.000	0.000
95	A	491	VAL	0	-0.043	-0.013	28.220	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	492	TYR	0	-0.014	-0.016	24.315	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	493	ALA	0	-0.006	-0.011	24.126	0.001	0.001	0.000	0.000	0.000	0.000
98	A	494	GLY	0	0.025	0.001	20.271	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	495	SER	0	-0.032	-0.010	18.010	0.012	0.012	0.000	0.000	0.000	0.000
100	A	496	HIS	0	0.036	0.020	8.965	0.046	0.046	0.000	0.000	0.000	0.000
101	A	497	GLN	0	0.032	0.044	10.819	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	498	TYR	0	0.009	-0.004	10.339	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	499	PRO	0	-0.035	-0.002	4.790	0.102	0.130	-0.001	-0.002	-0.024	0.000
104	A	500	GLY	0	0.000	-0.012	5.495	0.442	0.442	0.000	0.000	0.000	0.000
105	A	501	ARG	1	0.806	0.868	7.678	-0.136	-0.136	0.000	0.000	0.000	0.000
106	A	502	GLY	0	0.000	-0.004	9.228	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	503	VAL	0	-0.041	-0.011	11.367	0.054	0.054	0.000	0.000	0.000	0.000
108	A	504	TYR	0	0.007	-0.013	11.265	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	505	LEU	0	-0.050	-0.024	13.802	0.050	0.050	0.000	0.000	0.000	0.000
110	A	506	LEU	0	0.010	0.006	15.964	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	507	LYS	1	0.891	0.939	17.259	0.290	0.290	0.000	0.000	0.000	0.000
112	A	508	PHE	0	0.027	0.001	20.318	0.002	0.002	0.000	0.000	0.000	0.000
113	A	509	ASP	-1	-0.844	-0.905	22.782	-0.187	-0.187	0.000	0.000	0.000	0.000
114	A	510	ASN	0	0.009	-0.029	24.863	0.006	0.006	0.000	0.000	0.000	0.000
115	A	511	SER	0	-0.033	-0.034	25.538	0.010	0.010	0.000	0.000	0.000	0.000
116	A	512	TYR	0	-0.079	-0.058	27.573	0.007	0.007	0.000	0.000	0.000	0.000
117	A	513	SER	0	-0.093	-0.043	29.687	0.010	0.010	0.000	0.000	0.000	0.000
118	A	514	LEU	0	0.057	0.021	32.822	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	515	TRP	0	-0.010	-0.020	35.941	0.004	0.004	0.000	0.000	0.000	0.000
120	A	516	ARG	1	0.900	0.959	35.885	0.073	0.073	0.000	0.000	0.000	0.000
121	A	517	SER	0	0.072	0.055	33.968	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	518	LYS	1	0.821	0.913	30.851	0.109	0.109	0.000	0.000	0.000	0.000
123	A	519	SER	0	0.015	0.018	32.487	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	520	VAL	0	-0.025	-0.016	27.169	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	521	TYR	0	-0.019	-0.030	30.603	0.004	0.004	0.000	0.000	0.000	0.000
126	A	522	TYR	0	0.026	-0.006	23.837	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	523	ARG	1	0.884	0.953	26.300	0.054	0.054	0.000	0.000	0.000	0.000
128	A	524	VAL	0	0.004	-0.004	20.250	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	525	TYR	0	-0.077	-0.057	22.011	0.012	0.012	0.000	0.000	0.000	0.000
130	A	526	TYR	0	-0.018	-0.019	18.705	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:367:PRO)