FMO DATABASE

FMODB ID: G6RK1

Calculation Name: 3TIP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TIP

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G2B2

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-801701.487684
FMO2-HF: Nuclear repulsion	751550.760401
FMO2-HF: Total energy	-50150.727283
FMO2-MP2: Total energy	-50299.372851

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:498:GLY)

Summations of interaction energy for fragment #1(A:498:GLY)

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.
-0.692	0.884	0.001	-0.789	-0.788	0.004

Interaction energy analysis for fragmet #1(A:498:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.030

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	500	HIS	0	0.026	0.034	3.818	-0.763	0.400	-0.006	-0.664	-0.493	0.004
4	A	501	MET	0	-0.021	-0.020	6.265	0.682	0.682	0.000	0.000	0.000	0.000
5	A	502	ILE	0	-0.055	-0.016	9.295	0.064	0.064	0.000	0.000	0.000	0.000
6	A	503	ALA	0	0.041	0.009	12.603	0.109	0.109	0.000	0.000	0.000	0.000
7	A	504	PRO	0	-0.032	-0.011	15.354	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	505	GLY	0	0.063	0.047	18.563	0.007	0.007	0.000	0.000	0.000	0.000
9	A	506	HIS	1	0.794	0.864	21.789	0.232	0.232	0.000	0.000	0.000	0.000
10	A	507	ARG	1	0.836	0.916	25.140	0.228	0.228	0.000	0.000	0.000	0.000
11	A	508	ASP	-1	-0.789	-0.892	28.566	-0.180	-0.180	0.000	0.000	0.000	0.000
12	A	509	GLU	-1	-0.815	-0.909	31.131	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	510	PHE	0	0.022	0.001	34.453	0.006	0.006	0.000	0.000	0.000	0.000
14	A	511	ASP	-1	-0.795	-0.899	36.101	-0.112	-0.112	0.000	0.000	0.000	0.000
15	A	512	PRO	0	-0.009	-0.020	38.154	0.006	0.006	0.000	0.000	0.000	0.000
16	A	513	LYS	1	0.830	0.908	39.490	0.086	0.086	0.000	0.000	0.000	0.000
17	A	514	LEU	0	0.028	0.043	35.583	0.004	0.004	0.000	0.000	0.000	0.000
18	A	515	PRO	0	0.033	0.020	39.794	0.003	0.003	0.000	0.000	0.000	0.000
19	A	516	THR	0	-0.021	-0.025	41.988	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	517	GLY	0	-0.070	-0.032	43.128	0.003	0.003	0.000	0.000	0.000	0.000
21	A	518	GLU	-1	-0.933	-0.950	38.527	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	519	LYS	1	0.843	0.897	32.697	0.119	0.119	0.000	0.000	0.000	0.000
23	A	520	GLU	-1	-0.918	-0.954	31.210	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	521	GLU	-1	-0.906	-0.939	28.153	-0.152	-0.152	0.000	0.000	0.000	0.000
25	A	522	VAL	0	0.025	0.015	25.907	0.005	0.005	0.000	0.000	0.000	0.000
26	A	523	PRO	0	-0.023	-0.023	21.917	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	524	GLY	0	0.071	0.040	20.953	0.005	0.005	0.000	0.000	0.000	0.000
28	A	525	LYS	1	0.847	0.921	16.316	0.343	0.343	0.000	0.000	0.000	0.000
29	A	526	PRO	0	0.064	0.041	12.511	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	527	GLY	0	0.020	0.010	13.436	0.081	0.081	0.000	0.000	0.000	0.000
31	A	528	ILE	0	-0.050	-0.037	7.665	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	529	LYS	1	0.960	0.992	8.592	2.200	2.200	0.000	0.000	0.000	0.000
33	A	530	ASN	0	0.023	-0.002	6.241	-1.316	-1.316	0.000	0.000	0.000	0.000
34	A	531	PRO	0	-0.056	-0.027	3.245	0.859	1.178	0.008	-0.106	-0.221	0.000
35	A	532	GLU	-1	-0.889	-0.946	4.534	-2.693	-2.599	-0.001	-0.019	-0.074	0.000
36	A	533	THR	0	-0.037	-0.040	7.679	0.221	0.221	0.000	0.000	0.000	0.000
37	A	534	GLY	0	-0.063	-0.028	9.551	0.146	0.146	0.000	0.000	0.000	0.000
38	A	535	ASP	-1	-0.821	-0.868	11.182	-0.686	-0.686	0.000	0.000	0.000	0.000
39	A	536	VAL	0	-0.032	-0.039	11.182	-0.254	-0.254	0.000	0.000	0.000	0.000
40	A	537	VAL	0	-0.010	0.003	9.173	0.130	0.130	0.000	0.000	0.000	0.000
41	A	538	ARG	1	0.853	0.914	12.398	0.789	0.789	0.000	0.000	0.000	0.000
42	A	539	PRO	0	0.047	0.032	14.006	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	540	PRO	0	-0.004	0.000	15.922	0.022	0.022	0.000	0.000	0.000	0.000
44	A	541	VAL	0	-0.068	-0.042	17.105	0.052	0.052	0.000	0.000	0.000	0.000
45	A	542	ASP	-1	-0.855	-0.926	20.323	-0.351	-0.351	0.000	0.000	0.000	0.000
46	A	543	SER	0	-0.003	-0.002	22.557	0.027	0.027	0.000	0.000	0.000	0.000
47	A	544	VAL	0	-0.031	-0.013	24.003	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	545	THR	0	-0.015	0.006	27.799	0.002	0.002	0.000	0.000	0.000	0.000
49	A	546	LYS	1	0.866	0.939	30.671	0.133	0.133	0.000	0.000	0.000	0.000
50	A	547	TYR	0	0.005	-0.007	33.446	0.009	0.009	0.000	0.000	0.000	0.000
51	A	548	GLY	0	0.063	0.041	37.193	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	549	PRO	0	-0.055	-0.017	40.359	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	550	VAL	0	0.044	0.010	42.866	0.002	0.002	0.000	0.000	0.000	0.000
54	A	551	LYS	1	0.954	0.969	45.495	0.054	0.054	0.000	0.000	0.000	0.000
55	A	552	GLY	0	0.004	0.002	49.101	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	553	ASP	-1	-0.887	-0.941	51.260	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	554	SER	0	-0.057	-0.035	54.559	0.000	0.000	0.000	0.000	0.000	0.000
58	A	555	ILE	0	0.005	-0.006	56.914	0.000	0.000	0.000	0.000	0.000	0.000
59	A	556	VAL	0	-0.014	-0.014	59.724	0.001	0.001	0.000	0.000	0.000	0.000
60	A	557	GLU	-1	-0.898	-0.934	63.285	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	558	LYS	1	0.790	0.876	66.376	0.034	0.034	0.000	0.000	0.000	0.000
62	A	559	GLU	-1	-0.837	-0.918	69.994	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	560	GLU	-1	-0.814	-0.887	73.021	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	561	ILE	0	-0.030	-0.008	75.934	0.000	0.000	0.000	0.000	0.000	0.000
65	A	562	PRO	0	0.003	0.005	78.899	0.001	0.001	0.000	0.000	0.000	0.000
66	A	563	PHE	0	0.002	0.009	82.409	0.000	0.000	0.000	0.000	0.000	0.000
67	A	564	GLU	-1	-0.938	-0.970	85.417	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	565	LYS	1	0.796	0.868	88.404	0.020	0.020	0.000	0.000	0.000	0.000
69	A	566	GLU	-1	-0.810	-0.877	90.624	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	567	ARG	1	0.830	0.862	94.374	0.017	0.017	0.000	0.000	0.000	0.000
71	A	568	LYS	1	0.890	0.945	98.096	0.015	0.015	0.000	0.000	0.000	0.000
72	A	569	PHE	0	0.015	0.017	100.085	0.000	0.000	0.000	0.000	0.000	0.000
73	A	570	ASN	0	-0.056	-0.052	102.817	0.000	0.000	0.000	0.000	0.000	0.000
74	A	571	PRO	0	0.007	0.001	105.296	0.000	0.000	0.000	0.000	0.000	0.000
75	A	572	ASP	-1	-0.903	-0.949	107.380	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	573	LEU	0	-0.086	-0.023	104.202	0.000	0.000	0.000	0.000	0.000	0.000
77	A	574	ALA	0	0.003	-0.003	108.827	0.000	0.000	0.000	0.000	0.000	0.000
78	A	575	PRO	0	0.042	0.013	110.764	0.000	0.000	0.000	0.000	0.000	0.000
79	A	576	GLY	0	-0.014	0.001	110.983	0.000	0.000	0.000	0.000	0.000	0.000
80	A	577	THR	0	-0.125	-0.063	108.129	0.000	0.000	0.000	0.000	0.000	0.000
81	A	578	GLU	-1	-0.752	-0.863	103.218	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	579	LYS	1	0.899	0.947	101.141	0.015	0.015	0.000	0.000	0.000	0.000
83	A	580	VAL	0	0.023	0.028	95.484	0.000	0.000	0.000	0.000	0.000	0.000
84	A	581	THR	0	-0.087	-0.053	97.695	0.000	0.000	0.000	0.000	0.000	0.000
85	A	582	ARG	1	0.811	0.880	90.783	0.019	0.019	0.000	0.000	0.000	0.000
86	A	583	GLU	-1	-0.869	-0.931	91.176	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	584	GLY	0	-0.003	0.004	88.945	0.000	0.000	0.000	0.000	0.000	0.000
88	A	585	GLN	0	-0.037	-0.019	84.309	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	586	LYS	1	0.820	0.896	80.897	0.027	0.027	0.000	0.000	0.000	0.000
90	A	587	GLY	0	0.030	0.000	79.561	0.000	0.000	0.000	0.000	0.000	0.000
91	A	588	GLU	-1	-0.891	-0.925	72.758	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	589	LYS	1	0.831	0.921	71.787	0.033	0.033	0.000	0.000	0.000	0.000
93	A	590	THR	0	-0.004	0.006	66.501	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	591	ILE	0	0.020	0.013	65.129	0.000	0.000	0.000	0.000	0.000	0.000
95	A	592	THR	0	-0.025	-0.016	60.786	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	593	THR	0	0.010	0.005	58.041	0.001	0.001	0.000	0.000	0.000	0.000
97	A	594	PRO	0	0.007	0.026	55.191	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	595	THR	0	-0.014	-0.026	52.989	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	596	LEU	0	0.018	0.018	47.819	0.000	0.000	0.000	0.000	0.000	0.000
100	A	597	LYS	1	0.898	0.950	47.100	0.068	0.068	0.000	0.000	0.000	0.000
101	A	598	ASN	0	0.083	0.046	41.103	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	599	PRO	0	-0.013	-0.009	40.019	0.000	0.000	0.000	0.000	0.000	0.000
103	A	600	LEU	0	-0.021	-0.003	35.884	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	601	THR	0	-0.043	-0.040	40.180	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	602	GLY	0	-0.015	0.000	43.271	0.002	0.002	0.000	0.000	0.000	0.000
106	A	603	GLU	-1	-0.896	-0.928	45.829	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	604	ILE	0	-0.048	-0.039	47.571	0.000	0.000	0.000	0.000	0.000	0.000
108	A	605	ILE	0	-0.032	-0.018	45.519	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	606	SER	0	-0.038	-0.017	48.855	0.002	0.002	0.000	0.000	0.000	0.000
110	A	607	LYS	1	0.941	0.967	51.678	0.054	0.054	0.000	0.000	0.000	0.000
111	A	608	GLY	0	-0.001	0.014	55.064	0.000	0.000	0.000	0.000	0.000	0.000
112	A	609	GLU	-1	-0.898	-0.957	56.590	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	610	SER	0	-0.050	-0.033	60.251	0.000	0.000	0.000	0.000	0.000	0.000
114	A	611	LYS	1	0.850	0.932	62.765	0.035	0.035	0.000	0.000	0.000	0.000
115	A	612	GLU	-1	-0.833	-0.910	64.963	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	613	GLU	-1	-0.936	-0.970	68.040	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	614	ILE	0	0.025	0.004	70.272	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	615	THR	0	-0.005	-0.015	70.922	0.000	0.000	0.000	0.000	0.000	0.000
119	A	616	LYS	1	0.816	0.910	73.837	0.025	0.025	0.000	0.000	0.000	0.000
120	A	617	ASP	-1	-0.869	-0.924	77.566	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	618	PRO	0	-0.024	-0.012	80.131	0.000	0.000	0.000	0.000	0.000	0.000
122	A	619	ILE	0	-0.036	-0.022	82.682	0.001	0.001	0.000	0.000	0.000	0.000
123	A	620	ASN	0	0.053	0.017	86.249	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	621	GLU	-1	-0.816	-0.877	88.863	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	622	LEU	0	-0.039	-0.018	91.925	0.000	0.000	0.000	0.000	0.000	0.000
126	A	623	THR	0	0.002	-0.006	95.052	0.000	0.000	0.000	0.000	0.000	0.000
127	A	624	GLU	-1	-0.839	-0.899	98.556	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	625	TYR	0	0.041	0.007	101.446	0.000	0.000	0.000	0.000	0.000	0.000
129	A	626	GLY	0	0.034	0.028	104.799	0.000	0.000	0.000	0.000	0.000	0.000
130	A	627	PRO	0	-0.030	-0.013	108.260	0.000	0.000	0.000	0.000	0.000	0.000
131	A	628	GLU	-1	-0.914	-0.954	109.708	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	629	THR	0	-0.041	-0.014	111.869	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:498:GLY)