FMO DATABASE

FMODB ID: 94622

Calculation Name: 3FB3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FB3

Chain ID: A

ChEMBL ID:

UniProt ID: Q383G8

Base Structure: X-ray

Registration Date: 2023-09-20

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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1215211.109229
FMO2-HF: Nuclear repulsion	1159571.496206
FMO2-HF: Total energy	-55639.613023
FMO2-MP2: Total energy	-55799.351808

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:2:ASP)

Summations of interaction energy for fragment #1(A:2: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.
-78.605	-78.276	18.765	-10.212	-8.882	0.1

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.855 / q_NPA : -0.928

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	4	GLU	-1	-0.855	-0.913	3.867	24.147	26.211	-0.023	-1.048	-0.992	0.001
4	A	5	LEU	0	-0.073	-0.021	7.209	-1.093	-1.093	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.836	0.881	10.309	-24.660	-24.660	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.006	-0.019	13.377	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.014	0.006	15.579	0.847	0.847	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.941	-0.974	15.404	17.487	17.487	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.852	-0.938	18.245	13.167	13.167	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.005	0.005	16.050	-0.600	-0.600	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.737	-0.829	14.816	21.763	21.763	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.025	-0.010	16.182	0.531	0.531	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.037	0.020	18.111	-0.310	-0.310	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.036	0.017	13.220	0.582	0.582	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.032	0.025	14.749	1.239	1.239	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.019	-0.006	16.095	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.939	-0.970	14.718	20.129	20.129	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.045	-0.022	11.907	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.003	-0.015	15.340	-0.252	-0.252	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.041	0.027	18.739	-0.703	-0.703	0.000	0.000	0.000	0.000
21	A	22	HIS	0	-0.070	-0.036	15.362	-0.195	-0.195	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.099	-0.041	18.707	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.046	-0.025	21.336	-0.766	-0.766	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.899	-0.947	23.163	12.397	12.397	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.002	0.017	21.809	-0.203	-0.203	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.031	-0.008	23.649	0.187	0.187	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.006	-0.010	24.721	0.281	0.281	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.012	0.007	25.383	-0.467	-0.467	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.039	-0.059	25.893	0.408	0.408	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.032	0.000	25.452	0.202	0.202	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.008	0.003	26.463	0.101	0.101	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.812	-0.868	28.666	10.446	10.446	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.001	0.004	22.378	0.054	0.054	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.050	0.025	25.450	0.204	0.204	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.041	-0.016	26.811	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.036	0.013	25.528	-0.109	-0.109	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.003	0.005	23.997	0.110	0.110	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.860	-0.926	25.594	10.351	10.351	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.019	-0.013	28.899	-0.265	-0.265	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.817	0.900	22.543	-13.705	-13.705	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.855	0.913	22.574	-13.192	-13.192	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.832	0.895	27.675	-9.832	-9.832	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.048	-0.004	29.934	-0.339	-0.339	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.003	0.004	29.678	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.060	-0.034	24.109	0.192	0.192	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.021	-0.002	20.562	0.145	0.145	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.005	-0.025	17.695	-0.289	-0.289	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.765	0.868	15.255	-19.405	-19.405	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.036	0.006	12.477	0.043	0.043	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.006	-0.005	7.216	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.021	0.004	8.597	0.663	0.663	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.054	0.037	2.427	-13.227	-10.454	2.327	-2.082	-3.018	0.024
53	A	54	GLN	0	-0.011	-0.023	4.313	-3.017	-2.640	-0.001	-0.045	-0.331	0.000
54	A	55	PRO	0	-0.058	-0.031	3.602	-4.706	-4.388	0.011	-0.083	-0.246	0.000
55	A	56	THR	0	-0.039	-0.043	6.437	-3.896	-3.896	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.019	0.018	8.212	-2.696	-2.696	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.890	0.935	7.232	-35.821	-35.821	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.009	0.009	8.347	4.216	4.216	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.008	0.001	5.206	-1.396	-1.396	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.021	-0.020	8.609	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.021	-0.024	10.920	0.100	0.100	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.042	0.031	14.401	-0.329	-0.329	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.016	0.027	17.658	0.159	0.159	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.015	-0.005	21.009	-0.216	-0.216	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.045	0.042	23.726	-0.222	-0.222	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.024	-0.023	25.693	-0.097	-0.097	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.015	0.004	29.520	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.040	0.016	33.325	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.941	0.962	35.628	-9.098	-9.098	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.070	0.030	39.198	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.008	0.001	40.131	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.906	0.943	38.342	-8.107	-8.107	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.057	0.034	40.537	0.118	0.118	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.043	0.031	39.799	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.805	0.889	33.669	-8.955	-8.955	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.072	0.040	32.268	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.080	-0.043	31.478	-0.093	-0.093	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.066	0.048	27.611	0.018	0.018	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.046	-0.035	27.746	-0.450	-0.450	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.017	-0.010	21.326	0.219	0.219	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.807	-0.898	22.912	12.485	12.485	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.882	-0.952	20.518	14.890	14.890	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.066	-0.028	17.020	1.008	1.008	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.014	0.012	14.937	-0.282	-0.282	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.013	-0.015	10.068	1.516	1.516	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.697	-0.809	8.818	29.594	29.594	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.011	-0.027	10.563	1.314	1.314	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.043	-0.032	7.565	-1.343	-1.343	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.012	-0.034	1.629	-30.478	-35.681	16.451	-6.954	-4.295	0.075
90	A	91	ARG	1	0.782	0.894	8.253	-22.864	-22.864	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.011	-0.001	11.358	-1.821	-1.821	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.027	-0.002	6.531	-1.224	-1.224	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.004	-0.004	8.095	2.158	2.158	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.040	0.020	6.013	-3.326	-3.326	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.062	0.030	9.910	-1.876	-1.876	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.942	0.966	13.549	-19.422	-19.422	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.001	0.004	11.256	-1.416	-1.416	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.028	0.024	12.413	-1.180	-1.180	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.006	0.009	14.744	-1.398	-1.398	0.000	0.000	0.000	0.000
100	A	101	MET	0	-0.002	-0.002	16.498	-0.978	-0.978	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.788	-0.861	15.309	18.377	18.377	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.054	0.028	17.432	-1.145	-1.145	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.062	-0.030	20.274	-1.255	-1.255	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.844	-0.911	20.393	12.861	12.861	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.005	0.015	19.196	-0.756	-0.756	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.022	-0.009	22.890	-0.821	-0.821	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.847	0.913	22.336	-14.109	-14.109	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.024	-0.009	24.788	-0.547	-0.547	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.863	0.923	26.824	-11.538	-11.538	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.028	0.030	29.268	-0.374	-0.374	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.047	0.000	29.080	-0.395	-0.395	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.078	-0.052	31.425	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.871	0.949	31.213	-9.663	-9.663	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.049	0.020	24.938	0.016	0.016	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.061	-0.027	28.370	-0.165	-0.165	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.034	0.021	22.842	0.301	0.301	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.790	-0.866	26.867	10.572	10.572	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.023	-0.044	25.368	0.836	0.836	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.015	0.009	24.000	-0.563	-0.563	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.869	-0.955	26.441	10.593	10.593	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.962	0.968	23.806	-12.618	-12.618	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.006	0.017	21.688	0.390	0.390	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.049	0.044	23.211	0.315	0.315	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.006	-0.007	23.821	0.088	0.088	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.041	0.000	16.331	0.262	0.262	0.000	0.000	0.000	0.000
126	A	127	TYR	0	0.122	0.035	20.955	0.387	0.387	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.795	-0.882	23.080	10.969	10.969	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.822	0.903	21.542	-14.202	-14.202	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.065	-0.022	18.616	0.492	0.492	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.030	-0.018	22.324	0.159	0.159	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.008	-0.012	22.645	-0.498	-0.498	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.824	0.895	27.175	-11.361	-11.361	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.015	0.011	30.401	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.028	-0.019	31.976	-0.417	-0.417	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.918	-0.951	34.672	8.948	8.948	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.930	0.963	34.315	-9.149	-9.149	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.028	-0.020	29.551	-0.354	-0.354	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.041	-0.022	34.143	-0.127	-0.127	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.832	0.872	32.718	-9.521	-9.521	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.006	0.005	36.471	-0.209	-0.209	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.798	-0.850	35.147	9.397	9.397	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.012	-0.004	37.370	-0.204	-0.204	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)