FMO DATABASE

FMODB ID: 857ZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-802184.105504
FMO2-HF: Nuclear repulsion	752033.107274
FMO2-HF: Total energy	-50150.99823
FMO2-MP2: Total energy	-50299.675541

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.
-1.031	0.804	0.043	-0.893	-0.984	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 : 0.061 / q_NPA : 0.031

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	0.030	3.893	-0.340	0.749	-0.004	-0.587	-0.497	0.003
4	A	501	MET	0	-0.013	-0.009	6.403	0.765	0.765	0.000	0.000	0.000	0.000
5	A	502	ILE	0	-0.051	-0.013	9.046	0.116	0.116	0.000	0.000	0.000	0.000
6	A	503	ALA	0	0.045	0.013	12.415	0.119	0.119	0.000	0.000	0.000	0.000
7	A	504	PRO	0	-0.042	-0.018	15.092	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	505	GLY	0	0.077	0.048	18.197	0.013	0.013	0.000	0.000	0.000	0.000
9	A	506	HIS	1	0.792	0.881	21.578	0.222	0.222	0.000	0.000	0.000	0.000
10	A	507	ARG	1	0.814	0.900	24.944	0.221	0.221	0.000	0.000	0.000	0.000
11	A	508	ASP	-1	-0.788	-0.891	28.302	-0.168	-0.168	0.000	0.000	0.000	0.000
12	A	509	GLU	-1	-0.800	-0.905	30.891	-0.169	-0.169	0.000	0.000	0.000	0.000
13	A	510	PHE	0	0.030	0.007	34.249	0.007	0.007	0.000	0.000	0.000	0.000
14	A	511	ASP	-1	-0.760	-0.882	36.152	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	512	PRO	0	-0.016	-0.007	38.323	0.006	0.006	0.000	0.000	0.000	0.000
16	A	513	LYS	1	0.819	0.888	39.578	0.081	0.081	0.000	0.000	0.000	0.000
17	A	514	LEU	0	0.037	0.047	35.535	0.004	0.004	0.000	0.000	0.000	0.000
18	A	515	PRO	0	0.009	0.006	39.807	0.002	0.002	0.000	0.000	0.000	0.000
19	A	516	THR	0	-0.032	-0.027	42.037	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	517	GLY	0	-0.052	-0.022	42.914	0.003	0.003	0.000	0.000	0.000	0.000
21	A	518	GLU	-1	-0.934	-0.951	38.488	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	519	LYS	1	0.814	0.890	32.245	0.112	0.112	0.000	0.000	0.000	0.000
23	A	520	GLU	-1	-0.910	-0.946	30.911	-0.113	-0.113	0.000	0.000	0.000	0.000
24	A	521	GLU	-1	-0.807	-0.898	28.424	-0.140	-0.140	0.000	0.000	0.000	0.000
25	A	522	VAL	0	0.018	0.023	25.457	0.001	0.001	0.000	0.000	0.000	0.000
26	A	523	PRO	0	0.002	-0.011	21.877	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	524	GLY	0	0.049	0.033	20.638	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	525	LYS	1	0.868	0.928	16.697	0.329	0.329	0.000	0.000	0.000	0.000
29	A	526	PRO	0	0.046	0.033	12.503	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	527	GLY	0	0.032	0.018	13.543	0.060	0.060	0.000	0.000	0.000	0.000
31	A	528	ILE	0	-0.065	-0.046	7.738	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	529	LYS	1	0.879	0.948	8.841	2.217	2.217	0.000	0.000	0.000	0.000
33	A	530	ASN	0	0.038	0.002	6.732	-1.253	-1.253	0.000	0.000	0.000	0.000
34	A	531	PRO	0	-0.056	-0.027	2.899	0.588	1.119	0.048	-0.217	-0.362	0.001
35	A	532	GLU	-1	-0.893	-0.954	4.060	-3.302	-3.087	-0.001	-0.089	-0.125	0.000
36	A	533	THR	0	-0.053	-0.038	7.545	0.253	0.253	0.000	0.000	0.000	0.000
37	A	534	GLY	0	-0.006	-0.006	9.884	0.160	0.160	0.000	0.000	0.000	0.000
38	A	535	ASP	-1	-0.836	-0.879	11.608	-0.826	-0.826	0.000	0.000	0.000	0.000
39	A	536	VAL	0	-0.010	-0.018	11.433	-0.260	-0.260	0.000	0.000	0.000	0.000
40	A	537	VAL	0	0.002	0.009	9.319	0.138	0.138	0.000	0.000	0.000	0.000
41	A	538	ARG	1	0.868	0.927	12.485	0.784	0.784	0.000	0.000	0.000	0.000
42	A	539	PRO	0	0.050	0.034	14.010	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	540	PRO	0	0.002	-0.004	15.912	0.006	0.006	0.000	0.000	0.000	0.000
44	A	541	VAL	0	-0.057	-0.037	17.193	0.048	0.048	0.000	0.000	0.000	0.000
45	A	542	ASP	-1	-0.857	-0.919	20.340	-0.330	-0.330	0.000	0.000	0.000	0.000
46	A	543	SER	0	-0.008	-0.007	22.594	0.023	0.023	0.000	0.000	0.000	0.000
47	A	544	VAL	0	-0.047	-0.028	23.844	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	545	THR	0	-0.039	-0.015	27.634	0.004	0.004	0.000	0.000	0.000	0.000
49	A	546	LYS	1	0.845	0.925	30.518	0.129	0.129	0.000	0.000	0.000	0.000
50	A	547	TYR	0	-0.031	-0.031	32.756	0.010	0.010	0.000	0.000	0.000	0.000
51	A	548	GLY	0	0.060	0.035	37.051	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	549	PRO	0	-0.061	-0.017	40.204	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	550	VAL	0	0.041	0.011	42.590	0.003	0.003	0.000	0.000	0.000	0.000
54	A	551	LYS	1	0.958	0.965	45.123	0.050	0.050	0.000	0.000	0.000	0.000
55	A	552	GLY	0	0.006	0.001	48.596	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	553	ASP	-1	-0.879	-0.932	50.880	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	554	SER	0	-0.044	-0.017	54.257	0.000	0.000	0.000	0.000	0.000	0.000
58	A	555	ILE	0	0.010	0.007	57.020	0.000	0.000	0.000	0.000	0.000	0.000
59	A	556	VAL	0	-0.013	-0.016	59.517	0.001	0.001	0.000	0.000	0.000	0.000
60	A	557	GLU	-1	-0.890	-0.932	62.951	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	558	LYS	1	0.774	0.852	65.887	0.032	0.032	0.000	0.000	0.000	0.000
62	A	559	GLU	-1	-0.863	-0.928	69.590	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	560	GLU	-1	-0.822	-0.888	72.805	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	561	ILE	0	-0.024	-0.003	76.061	0.000	0.000	0.000	0.000	0.000	0.000
65	A	562	PRO	0	0.002	-0.002	78.746	0.001	0.001	0.000	0.000	0.000	0.000
66	A	563	PHE	0	-0.008	-0.001	82.267	0.000	0.000	0.000	0.000	0.000	0.000
67	A	564	GLU	-1	-0.886	-0.939	85.416	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	565	LYS	1	0.791	0.856	88.618	0.019	0.019	0.000	0.000	0.000	0.000
69	A	566	GLU	-1	-0.794	-0.878	90.556	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	567	ARG	1	0.798	0.849	94.250	0.016	0.016	0.000	0.000	0.000	0.000
71	A	568	LYS	1	0.840	0.923	98.072	0.014	0.014	0.000	0.000	0.000	0.000
72	A	569	PHE	0	0.020	0.013	100.050	0.000	0.000	0.000	0.000	0.000	0.000
73	A	570	ASN	0	-0.039	-0.042	102.902	0.000	0.000	0.000	0.000	0.000	0.000
74	A	571	PRO	0	-0.012	-0.007	105.320	0.000	0.000	0.000	0.000	0.000	0.000
75	A	572	ASP	-1	-0.898	-0.945	107.409	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	573	LEU	0	-0.086	-0.021	103.901	0.000	0.000	0.000	0.000	0.000	0.000
77	A	574	ALA	0	0.019	0.001	108.490	0.000	0.000	0.000	0.000	0.000	0.000
78	A	575	PRO	0	0.026	0.006	110.650	0.000	0.000	0.000	0.000	0.000	0.000
79	A	576	GLY	0	-0.011	0.009	111.065	0.000	0.000	0.000	0.000	0.000	0.000
80	A	577	THR	0	-0.116	-0.057	108.385	0.000	0.000	0.000	0.000	0.000	0.000
81	A	578	GLU	-1	-0.753	-0.857	103.121	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	579	LYS	1	0.896	0.942	100.998	0.014	0.014	0.000	0.000	0.000	0.000
83	A	580	VAL	0	0.022	0.032	95.128	0.000	0.000	0.000	0.000	0.000	0.000
84	A	581	THR	0	-0.064	-0.045	97.547	0.000	0.000	0.000	0.000	0.000	0.000
85	A	582	ARG	1	0.784	0.870	90.441	0.018	0.018	0.000	0.000	0.000	0.000
86	A	583	GLU	-1	-0.875	-0.947	91.253	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	584	GLY	0	-0.001	0.013	89.043	0.000	0.000	0.000	0.000	0.000	0.000
88	A	585	GLN	0	-0.041	-0.028	84.250	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	586	LYS	1	0.825	0.899	80.634	0.026	0.026	0.000	0.000	0.000	0.000
90	A	587	GLY	0	0.043	0.022	79.466	0.001	0.001	0.000	0.000	0.000	0.000
91	A	588	GLU	-1	-0.895	-0.917	72.595	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	589	LYS	1	0.806	0.916	71.106	0.032	0.032	0.000	0.000	0.000	0.000
93	A	590	THR	0	0.013	-0.001	66.323	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	591	ILE	0	-0.005	0.000	65.360	0.000	0.000	0.000	0.000	0.000	0.000
95	A	592	THR	0	-0.035	-0.013	60.591	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	593	THR	0	0.005	0.019	58.082	0.001	0.001	0.000	0.000	0.000	0.000
97	A	594	PRO	0	-0.015	0.003	55.030	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	595	THR	0	-0.019	-0.041	52.962	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	596	LEU	0	0.004	0.011	47.905	0.000	0.000	0.000	0.000	0.000	0.000
100	A	597	LYS	1	0.905	0.945	46.675	0.065	0.065	0.000	0.000	0.000	0.000
101	A	598	ASN	0	0.083	0.053	40.971	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	599	PRO	0	-0.021	-0.011	39.661	0.000	0.000	0.000	0.000	0.000	0.000
103	A	600	LEU	0	-0.024	-0.010	35.724	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	601	THR	0	-0.066	-0.065	39.841	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	602	GLY	0	-0.025	0.000	43.194	0.003	0.003	0.000	0.000	0.000	0.000
106	A	603	GLU	-1	-0.877	-0.911	45.563	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	604	ILE	0	-0.048	-0.032	47.430	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	605	ILE	0	-0.030	-0.014	45.465	0.000	0.000	0.000	0.000	0.000	0.000
109	A	606	SER	0	-0.037	-0.016	48.726	0.001	0.001	0.000	0.000	0.000	0.000
110	A	607	LYS	1	0.943	0.963	51.435	0.053	0.053	0.000	0.000	0.000	0.000
111	A	608	GLY	0	0.017	0.022	54.784	0.000	0.000	0.000	0.000	0.000	0.000
112	A	609	GLU	-1	-0.901	-0.967	56.794	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	610	SER	0	-0.044	-0.028	60.497	0.000	0.000	0.000	0.000	0.000	0.000
114	A	611	LYS	1	0.815	0.908	63.001	0.032	0.032	0.000	0.000	0.000	0.000
115	A	612	GLU	-1	-0.786	-0.890	64.781	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	613	GLU	-1	-0.900	-0.955	68.251	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	614	ILE	0	0.028	0.020	70.220	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	615	THR	0	0.004	-0.019	70.613	0.000	0.000	0.000	0.000	0.000	0.000
119	A	616	LYS	1	0.807	0.911	73.401	0.023	0.023	0.000	0.000	0.000	0.000
120	A	617	ASP	-1	-0.841	-0.913	77.194	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	618	PRO	0	-0.028	-0.018	79.812	0.000	0.000	0.000	0.000	0.000	0.000
122	A	619	ILE	0	-0.042	-0.021	82.428	0.001	0.001	0.000	0.000	0.000	0.000
123	A	620	ASN	0	0.014	0.006	86.049	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	621	GLU	-1	-0.791	-0.861	88.523	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	622	LEU	0	-0.043	-0.019	91.693	0.000	0.000	0.000	0.000	0.000	0.000
126	A	623	THR	0	-0.003	0.004	94.923	0.000	0.000	0.000	0.000	0.000	0.000
127	A	624	GLU	-1	-0.795	-0.883	98.417	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	625	TYR	0	0.026	-0.004	101.318	0.000	0.000	0.000	0.000	0.000	0.000
129	A	626	GLY	0	0.055	0.041	104.819	0.000	0.000	0.000	0.000	0.000	0.000
130	A	627	PRO	0	-0.042	-0.027	108.363	0.000	0.000	0.000	0.000	0.000	0.000
131	A	628	GLU	-1	-0.912	-0.954	109.368	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	629	THR	0	-0.050	-0.016	111.822	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)