FMO DATABASE

FMODB ID: 17YGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-800604.900105
FMO2-HF: Nuclear repulsion	750455.076426
FMO2-HF: Total energy	-50149.823679
FMO2-MP2: Total energy	-50298.421118

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.
-0.536	0.925	-0.004	-0.714	-0.742	0.003

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 : 0.063 / q_NPA : 0.029

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	0.038	0.036	3.818	-0.520	0.557	-0.006	-0.613	-0.459	0.003
4	A	501	MET	0	-0.027	-0.025	6.145	0.661	0.661	0.000	0.000	0.000	0.000
5	A	502	ILE	0	-0.059	-0.013	9.295	0.070	0.070	0.000	0.000	0.000	0.000
6	A	503	ALA	0	0.038	0.005	12.520	0.107	0.107	0.000	0.000	0.000	0.000
7	A	504	PRO	0	-0.024	-0.019	15.287	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	505	GLY	0	0.066	0.049	18.562	0.008	0.008	0.000	0.000	0.000	0.000
9	A	506	HIS	1	0.801	0.871	21.702	0.214	0.214	0.000	0.000	0.000	0.000
10	A	507	ARG	1	0.902	0.951	25.069	0.212	0.212	0.000	0.000	0.000	0.000
11	A	508	ASP	-1	-0.833	-0.913	28.566	-0.160	-0.160	0.000	0.000	0.000	0.000
12	A	509	GLU	-1	-0.879	-0.941	31.864	-0.156	-0.156	0.000	0.000	0.000	0.000
13	A	510	PHE	0	0.008	-0.007	34.453	0.006	0.006	0.000	0.000	0.000	0.000
14	A	511	ASP	-1	-0.813	-0.921	36.127	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	512	PRO	0	-0.035	-0.037	38.155	0.006	0.006	0.000	0.000	0.000	0.000
16	A	513	LYS	1	0.875	0.931	39.606	0.079	0.079	0.000	0.000	0.000	0.000
17	A	514	LEU	0	0.023	0.040	35.567	0.004	0.004	0.000	0.000	0.000	0.000
18	A	515	PRO	0	0.019	0.011	39.701	0.002	0.002	0.000	0.000	0.000	0.000
19	A	516	THR	0	-0.009	-0.018	41.988	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	517	GLY	0	-0.079	-0.038	43.127	0.003	0.003	0.000	0.000	0.000	0.000
21	A	518	GLU	-1	-0.940	-0.950	38.509	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	519	LYS	1	0.864	0.925	32.711	0.100	0.100	0.000	0.000	0.000	0.000
23	A	520	GLU	-1	-0.915	-0.953	31.225	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	521	GLU	-1	-0.932	-0.967	28.127	-0.131	-0.131	0.000	0.000	0.000	0.000
25	A	522	VAL	0	0.010	0.010	25.883	0.006	0.006	0.000	0.000	0.000	0.000
26	A	523	PRO	0	-0.020	-0.024	21.840	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	524	GLY	0	0.074	0.042	20.953	0.003	0.003	0.000	0.000	0.000	0.000
28	A	525	LYS	1	0.854	0.924	16.099	0.335	0.335	0.000	0.000	0.000	0.000
29	A	526	PRO	0	0.059	0.038	12.467	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	527	GLY	0	0.015	0.011	13.436	0.075	0.075	0.000	0.000	0.000	0.000
31	A	528	ILE	0	-0.050	-0.034	7.683	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	529	LYS	1	0.985	0.998	8.594	2.305	2.305	0.000	0.000	0.000	0.000
33	A	530	ASN	0	0.037	0.014	6.341	-1.430	-1.430	0.000	0.000	0.000	0.000
34	A	531	PRO	0	-0.051	-0.026	3.564	0.827	1.106	0.003	-0.090	-0.191	0.000
35	A	532	GLU	-1	-0.894	-0.946	4.678	-2.766	-2.661	-0.001	-0.011	-0.092	0.000
36	A	533	THR	0	-0.010	-0.002	7.717	0.246	0.246	0.000	0.000	0.000	0.000
37	A	534	GLY	0	-0.042	-0.014	9.671	0.167	0.167	0.000	0.000	0.000	0.000
38	A	535	ASP	-1	-0.903	-0.940	11.321	-0.713	-0.713	0.000	0.000	0.000	0.000
39	A	536	VAL	0	-0.039	-0.042	11.186	-0.253	-0.253	0.000	0.000	0.000	0.000
40	A	537	VAL	0	-0.006	0.007	9.339	0.130	0.130	0.000	0.000	0.000	0.000
41	A	538	ARG	1	0.850	0.904	12.400	0.763	0.763	0.000	0.000	0.000	0.000
42	A	539	PRO	0	0.050	0.034	14.006	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	540	PRO	0	-0.013	-0.004	15.738	0.027	0.027	0.000	0.000	0.000	0.000
44	A	541	VAL	0	-0.066	-0.037	17.105	0.047	0.047	0.000	0.000	0.000	0.000
45	A	542	ASP	-1	-0.846	-0.914	20.325	-0.345	-0.345	0.000	0.000	0.000	0.000
46	A	543	SER	0	-0.001	0.001	22.558	0.026	0.026	0.000	0.000	0.000	0.000
47	A	544	VAL	0	-0.031	-0.017	24.004	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	545	THR	0	-0.013	0.007	27.799	0.002	0.002	0.000	0.000	0.000	0.000
49	A	546	LYS	1	0.925	0.978	30.671	0.127	0.127	0.000	0.000	0.000	0.000
50	A	547	TYR	0	0.015	0.002	33.720	0.009	0.009	0.000	0.000	0.000	0.000
51	A	548	GLY	0	0.068	0.042	37.193	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	549	PRO	0	-0.056	-0.018	40.359	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	550	VAL	0	0.052	0.018	42.900	0.002	0.002	0.000	0.000	0.000	0.000
54	A	551	LYS	1	0.943	0.960	45.495	0.046	0.046	0.000	0.000	0.000	0.000
55	A	552	GLY	0	-0.002	0.005	49.100	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	553	ASP	-1	-0.949	-0.967	51.260	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	554	SER	0	-0.052	-0.041	54.558	0.000	0.000	0.000	0.000	0.000	0.000
58	A	555	ILE	0	0.006	-0.007	56.960	0.000	0.000	0.000	0.000	0.000	0.000
59	A	556	VAL	0	-0.011	-0.013	59.723	0.001	0.001	0.000	0.000	0.000	0.000
60	A	557	GLU	-1	-0.918	-0.947	63.284	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	558	LYS	1	0.887	0.946	66.376	0.031	0.031	0.000	0.000	0.000	0.000
62	A	559	GLU	-1	-0.882	-0.937	69.994	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	560	GLU	-1	-0.866	-0.937	73.021	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	561	ILE	0	-0.054	-0.018	75.946	0.000	0.000	0.000	0.000	0.000	0.000
65	A	562	PRO	0	0.005	0.001	78.899	0.001	0.001	0.000	0.000	0.000	0.000
66	A	563	PHE	0	-0.003	0.005	82.409	0.000	0.000	0.000	0.000	0.000	0.000
67	A	564	GLU	-1	-0.948	-0.976	85.417	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	565	LYS	1	0.892	0.937	88.404	0.019	0.019	0.000	0.000	0.000	0.000
69	A	566	GLU	-1	-0.887	-0.934	91.052	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	567	ARG	1	0.856	0.911	94.374	0.015	0.015	0.000	0.000	0.000	0.000
71	A	568	LYS	1	0.931	0.967	97.712	0.013	0.013	0.000	0.000	0.000	0.000
72	A	569	PHE	0	0.005	0.009	100.085	0.000	0.000	0.000	0.000	0.000	0.000
73	A	570	ASN	0	-0.028	-0.041	103.228	0.000	0.000	0.000	0.000	0.000	0.000
74	A	571	PRO	0	-0.011	-0.014	105.296	0.000	0.000	0.000	0.000	0.000	0.000
75	A	572	ASP	-1	-0.904	-0.951	107.432	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	573	LEU	0	-0.086	-0.022	104.288	0.000	0.000	0.000	0.000	0.000	0.000
77	A	574	ALA	0	0.001	-0.005	108.827	0.000	0.000	0.000	0.000	0.000	0.000
78	A	575	PRO	0	0.031	0.008	110.764	0.000	0.000	0.000	0.000	0.000	0.000
79	A	576	GLY	0	-0.008	0.002	110.982	0.000	0.000	0.000	0.000	0.000	0.000
80	A	577	THR	0	-0.125	-0.061	108.116	0.000	0.000	0.000	0.000	0.000	0.000
81	A	578	GLU	-1	-0.778	-0.908	103.318	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	579	LYS	1	0.905	0.948	101.023	0.013	0.013	0.000	0.000	0.000	0.000
83	A	580	VAL	0	0.028	0.032	95.472	0.000	0.000	0.000	0.000	0.000	0.000
84	A	581	THR	0	-0.088	-0.048	97.694	0.000	0.000	0.000	0.000	0.000	0.000
85	A	582	ARG	1	0.873	0.920	90.382	0.017	0.017	0.000	0.000	0.000	0.000
86	A	583	GLU	-1	-0.870	-0.932	91.126	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	584	GLY	0	-0.005	0.003	88.946	0.000	0.000	0.000	0.000	0.000	0.000
88	A	585	GLN	0	-0.026	-0.022	84.253	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	586	LYS	1	0.891	0.951	80.764	0.024	0.024	0.000	0.000	0.000	0.000
90	A	587	GLY	0	0.014	-0.002	79.563	0.000	0.000	0.000	0.000	0.000	0.000
91	A	588	GLU	-1	-0.983	-1.004	73.240	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	589	LYS	1	0.898	0.977	71.974	0.028	0.028	0.000	0.000	0.000	0.000
93	A	590	THR	0	-0.002	-0.001	66.426	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	591	ILE	0	0.035	0.018	64.954	0.000	0.000	0.000	0.000	0.000	0.000
95	A	592	THR	0	-0.027	-0.022	60.798	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	593	THR	0	-0.008	-0.001	58.160	0.001	0.001	0.000	0.000	0.000	0.000
97	A	594	PRO	0	0.013	0.032	55.199	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	595	THR	0	-0.009	-0.022	52.912	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	596	LEU	0	0.023	0.015	47.874	0.001	0.001	0.000	0.000	0.000	0.000
100	A	597	LYS	1	0.955	0.979	47.048	0.061	0.061	0.000	0.000	0.000	0.000
101	A	598	ASN	0	0.077	0.050	40.966	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	599	PRO	0	-0.012	-0.008	39.978	0.000	0.000	0.000	0.000	0.000	0.000
103	A	600	LEU	0	-0.007	-0.004	35.722	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	601	THR	0	0.002	0.005	40.113	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	602	GLY	0	0.000	0.006	43.192	0.002	0.002	0.000	0.000	0.000	0.000
106	A	603	GLU	-1	-0.970	-0.983	45.763	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	604	ILE	0	-0.040	-0.033	47.571	0.000	0.000	0.000	0.000	0.000	0.000
108	A	605	ILE	0	-0.033	-0.017	45.459	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	606	SER	0	-0.039	-0.021	48.855	0.002	0.002	0.000	0.000	0.000	0.000
110	A	607	LYS	1	0.940	0.969	51.678	0.050	0.050	0.000	0.000	0.000	0.000
111	A	608	GLY	0	-0.003	0.013	55.065	0.000	0.000	0.000	0.000	0.000	0.000
112	A	609	GLU	-1	-0.900	-0.959	56.591	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	610	SER	0	-0.049	-0.026	60.252	0.000	0.000	0.000	0.000	0.000	0.000
114	A	611	LYS	1	0.905	0.965	62.765	0.030	0.030	0.000	0.000	0.000	0.000
115	A	612	GLU	-1	-0.856	-0.936	64.963	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	613	GLU	-1	-1.007	-1.021	68.478	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	614	ILE	0	0.026	0.009	70.272	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	615	THR	0	0.011	0.009	70.833	0.000	0.000	0.000	0.000	0.000	0.000
119	A	616	LYS	1	0.858	0.934	73.837	0.022	0.022	0.000	0.000	0.000	0.000
120	A	617	ASP	-1	-0.883	-0.932	77.565	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	618	PRO	0	-0.004	-0.001	80.130	0.000	0.000	0.000	0.000	0.000	0.000
122	A	619	ILE	0	-0.041	-0.026	82.682	0.001	0.001	0.000	0.000	0.000	0.000
123	A	620	ASN	0	0.048	0.020	86.248	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	621	GLU	-1	-0.909	-0.941	88.863	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	622	LEU	0	-0.054	-0.020	91.925	0.000	0.000	0.000	0.000	0.000	0.000
126	A	623	THR	0	0.010	-0.004	95.052	0.000	0.000	0.000	0.000	0.000	0.000
127	A	624	GLU	-1	-0.859	-0.911	98.555	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	625	TYR	0	0.022	0.004	101.445	0.000	0.000	0.000	0.000	0.000	0.000
129	A	626	GLY	0	0.037	0.032	104.798	0.000	0.000	0.000	0.000	0.000	0.000
130	A	627	PRO	0	-0.030	-0.015	108.260	0.000	0.000	0.000	0.000	0.000	0.000
131	A	628	GLU	-1	-0.909	-0.950	110.040	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	629	THR	0	-0.044	-0.017	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)