FMO DATABASE

FMODB ID: YYGZ2

Calculation Name: 3PUF-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PUF

Chain ID: L

ChEMBL ID:

UniProt ID: O75792

Base Structure: X-ray

Registration Date: 2023-06-19

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-786296.208831
FMO2-HF: Nuclear repulsion	741607.900803
FMO2-HF: Total energy	-44688.308028
FMO2-MP2: Total energy	-44819.605329

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(L:10:GLU)

Summations of interaction energy for fragment #1(L:10:GLU)

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.
-125.582	-123.131	22.825	-11.806	-13.47	0.111

Interaction energy analysis for fragmet #1(L:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.837 / q_NPA : -0.924

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

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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	L	12	HIS	0	0.027	0.015	2.628	-9.664	-5.905	2.731	-2.279	-4.210	0.000
4	L	13	ARG	1	0.843	0.918	1.693	-107.587	-109.301	20.092	-9.387	-8.991	0.110
5	L	14	VAL	0	0.045	0.027	3.683	0.619	0.654	0.002	0.012	-0.049	0.000
6	L	15	HIS	0	-0.011	-0.005	3.761	-9.561	-9.190	0.000	-0.152	-0.220	0.001
7	L	16	LEU	0	0.032	0.021	8.181	-2.742	-2.742	0.000	0.000	0.000	0.000
8	L	17	ARG	1	0.934	0.995	11.847	-18.308	-18.308	0.000	0.000	0.000	0.000
9	L	18	SER	0	-0.021	-0.021	14.243	0.307	0.307	0.000	0.000	0.000	0.000
10	L	19	ALA	0	-0.013	-0.027	15.777	-0.258	-0.258	0.000	0.000	0.000	0.000
11	L	20	THR	0	0.025	0.029	18.739	-0.580	-0.580	0.000	0.000	0.000	0.000
12	L	21	LEU	0	0.031	0.018	21.168	-0.582	-0.582	0.000	0.000	0.000	0.000
13	L	22	ARG	1	0.806	0.901	21.337	-13.425	-13.425	0.000	0.000	0.000	0.000
14	L	23	ASP	-1	-0.927	-0.941	24.246	10.877	10.877	0.000	0.000	0.000	0.000
15	L	24	ALA	0	0.010	0.004	27.495	-0.215	-0.215	0.000	0.000	0.000	0.000
16	L	25	VAL	0	0.015	0.008	29.377	-0.078	-0.078	0.000	0.000	0.000	0.000
17	L	26	PRO	0	-0.036	-0.024	30.420	0.253	0.253	0.000	0.000	0.000	0.000
18	L	27	ALA	0	-0.002	0.004	28.341	-0.248	-0.248	0.000	0.000	0.000	0.000
19	L	28	THR	0	-0.022	-0.009	30.379	-0.155	-0.155	0.000	0.000	0.000	0.000
20	L	29	LEU	0	-0.016	-0.008	27.589	0.079	0.079	0.000	0.000	0.000	0.000
21	L	30	HIS	0	0.077	0.043	31.993	-0.329	-0.329	0.000	0.000	0.000	0.000
22	L	31	LEU	0	-0.003	0.009	30.772	0.235	0.235	0.000	0.000	0.000	0.000
23	L	32	LEU	0	0.023	0.003	33.534	-0.288	-0.288	0.000	0.000	0.000	0.000
24	L	33	PRO	0	-0.016	0.003	35.013	0.174	0.174	0.000	0.000	0.000	0.000
25	L	34	CYS	0	-0.082	-0.049	36.239	-0.220	-0.220	0.000	0.000	0.000	0.000
26	L	35	GLU	-1	-0.865	-0.922	30.729	10.037	10.037	0.000	0.000	0.000	0.000
27	L	36	VAL	0	-0.086	-0.058	32.347	-0.364	-0.364	0.000	0.000	0.000	0.000
28	L	37	ALA	0	0.003	0.000	31.087	0.212	0.212	0.000	0.000	0.000	0.000
29	L	38	VAL	0	-0.058	-0.022	29.532	0.218	0.218	0.000	0.000	0.000	0.000
30	L	39	ASP	-1	-0.813	-0.896	25.173	11.866	11.866	0.000	0.000	0.000	0.000
31	L	40	GLY	0	-0.032	-0.021	27.026	0.159	0.159	0.000	0.000	0.000	0.000
32	L	41	PRO	0	-0.047	-0.018	27.958	-0.182	-0.182	0.000	0.000	0.000	0.000
33	L	42	ALA	0	0.077	0.022	30.593	-0.216	-0.216	0.000	0.000	0.000	0.000
34	L	43	PRO	0	-0.023	0.009	34.058	0.035	0.035	0.000	0.000	0.000	0.000
35	L	44	VAL	0	0.041	0.004	33.965	-0.288	-0.288	0.000	0.000	0.000	0.000
36	L	45	GLY	0	0.033	0.007	37.116	-0.185	-0.185	0.000	0.000	0.000	0.000
37	L	46	ARG	1	0.908	0.958	39.150	-7.618	-7.618	0.000	0.000	0.000	0.000
38	L	47	PHE	0	-0.037	-0.026	40.549	-0.192	-0.192	0.000	0.000	0.000	0.000
39	L	48	PHE	0	0.044	0.023	38.780	-0.138	-0.138	0.000	0.000	0.000	0.000
40	L	49	THR	0	0.043	0.005	38.669	-0.103	-0.103	0.000	0.000	0.000	0.000
41	L	50	PRO	0	-0.033	-0.010	41.273	-0.097	-0.097	0.000	0.000	0.000	0.000
42	L	51	ALA	0	-0.011	0.009	44.372	-0.181	-0.181	0.000	0.000	0.000	0.000
43	L	52	ILE	0	-0.040	-0.013	40.433	-0.074	-0.074	0.000	0.000	0.000	0.000
44	L	53	ARG	1	0.802	0.884	45.100	-6.554	-6.554	0.000	0.000	0.000	0.000
45	L	54	GLN	0	-0.014	-0.035	45.327	-0.052	-0.052	0.000	0.000	0.000	0.000
46	L	55	GLY	0	-0.010	0.014	48.535	-0.039	-0.039	0.000	0.000	0.000	0.000
47	L	56	PRO	0	0.008	-0.006	49.900	0.100	0.100	0.000	0.000	0.000	0.000
48	L	57	GLU	-1	-0.947	-0.970	50.753	6.058	6.058	0.000	0.000	0.000	0.000
49	L	58	GLY	0	-0.015	-0.003	46.690	0.091	0.091	0.000	0.000	0.000	0.000
50	L	59	LEU	0	-0.004	0.009	42.036	-0.085	-0.085	0.000	0.000	0.000	0.000
51	L	60	GLU	-1	-0.782	-0.879	45.590	6.489	6.489	0.000	0.000	0.000	0.000
52	L	61	VAL	0	0.015	0.023	41.967	-0.021	-0.021	0.000	0.000	0.000	0.000
53	L	62	SER	0	0.005	0.005	45.077	-0.087	-0.087	0.000	0.000	0.000	0.000
54	L	63	PHE	0	0.012	0.007	37.195	0.094	0.094	0.000	0.000	0.000	0.000
55	L	64	ARG	1	0.926	0.947	38.664	-7.812	-7.812	0.000	0.000	0.000	0.000
56	L	65	GLY	0	0.020	0.012	43.798	-0.072	-0.072	0.000	0.000	0.000	0.000
57	L	66	ARG	1	0.952	0.996	44.180	-6.965	-6.965	0.000	0.000	0.000	0.000
58	L	67	CYS	0	-0.034	-0.010	45.537	0.093	0.093	0.000	0.000	0.000	0.000
59	L	68	LEU	0	-0.012	-0.005	40.232	0.087	0.087	0.000	0.000	0.000	0.000
60	L	69	ARG	1	0.981	0.968	44.045	-6.489	-6.489	0.000	0.000	0.000	0.000
61	L	70	GLY	0	0.007	0.000	41.474	0.105	0.105	0.000	0.000	0.000	0.000
62	L	71	GLU	-1	-0.828	-0.874	40.542	7.373	7.373	0.000	0.000	0.000	0.000
63	L	72	GLU	-1	-0.826	-0.902	37.830	8.583	8.583	0.000	0.000	0.000	0.000
64	L	73	VAL	0	-0.014	-0.005	34.650	-0.121	-0.121	0.000	0.000	0.000	0.000
65	L	74	ALA	0	-0.024	-0.015	34.835	0.230	0.230	0.000	0.000	0.000	0.000
66	L	75	VAL	0	-0.026	-0.016	28.939	0.018	0.018	0.000	0.000	0.000	0.000
67	L	76	PRO	0	-0.005	0.010	30.579	-0.169	-0.169	0.000	0.000	0.000	0.000
68	L	77	PRO	0	0.028	-0.006	31.213	0.287	0.287	0.000	0.000	0.000	0.000
69	L	78	GLY	0	0.011	0.011	29.466	0.028	0.028	0.000	0.000	0.000	0.000
70	L	79	LEU	0	-0.020	-0.006	26.251	0.487	0.487	0.000	0.000	0.000	0.000
71	L	80	VAL	0	-0.018	-0.008	24.435	-0.352	-0.352	0.000	0.000	0.000	0.000
72	L	81	GLY	0	0.031	0.032	24.622	0.434	0.434	0.000	0.000	0.000	0.000
73	L	82	TYR	0	-0.010	-0.023	20.972	-0.003	-0.003	0.000	0.000	0.000	0.000
74	L	83	VAL	0	0.022	0.014	22.451	-0.074	-0.074	0.000	0.000	0.000	0.000
75	L	84	MET	0	-0.040	-0.028	16.703	0.114	0.114	0.000	0.000	0.000	0.000
76	L	85	VAL	0	0.004	0.015	17.751	-0.308	-0.308	0.000	0.000	0.000	0.000
77	L	86	THR	0	-0.007	-0.017	13.494	1.236	1.236	0.000	0.000	0.000	0.000
78	L	87	GLU	-1	-0.916	-0.944	12.912	20.307	20.307	0.000	0.000	0.000	0.000
79	L	120	ILE	0	0.019	0.008	11.141	-0.310	-0.310	0.000	0.000	0.000	0.000
80	L	121	GLY	0	0.034	-0.013	12.993	0.789	0.789	0.000	0.000	0.000	0.000
81	L	122	ALA	0	-0.027	-0.029	15.868	-0.886	-0.886	0.000	0.000	0.000	0.000
82	L	123	THR	0	0.015	0.001	18.946	-0.100	-0.100	0.000	0.000	0.000	0.000
83	L	124	ALA	0	0.015	0.010	22.123	-0.428	-0.428	0.000	0.000	0.000	0.000
84	L	125	ASN	0	0.019	0.010	23.995	0.745	0.745	0.000	0.000	0.000	0.000
85	L	126	PHE	0	0.010	0.012	25.359	-0.403	-0.403	0.000	0.000	0.000	0.000
86	L	127	SER	0	0.028	0.006	28.823	0.177	0.177	0.000	0.000	0.000	0.000
87	L	128	ARG	1	0.887	0.926	31.601	-8.638	-8.638	0.000	0.000	0.000	0.000
88	L	129	PHE	0	-0.032	-0.007	31.461	0.231	0.231	0.000	0.000	0.000	0.000
89	L	130	THR	0	0.016	-0.004	33.589	-0.179	-0.179	0.000	0.000	0.000	0.000
90	L	131	LEU	0	-0.043	-0.010	35.593	0.193	0.193	0.000	0.000	0.000	0.000
91	L	132	TRP	0	-0.043	-0.043	36.935	-0.334	-0.334	0.000	0.000	0.000	0.000
92	L	133	GLY	0	0.030	0.009	38.628	0.153	0.153	0.000	0.000	0.000	0.000
93	L	134	LEU	0	-0.047	-0.022	41.402	-0.105	-0.105	0.000	0.000	0.000	0.000
94	L	135	GLU	-1	-0.881	-0.944	43.653	6.360	6.360	0.000	0.000	0.000	0.000
95	L	136	THR	0	-0.004	-0.005	45.956	-0.150	-0.150	0.000	0.000	0.000	0.000
96	L	137	ILE	0	0.025	0.018	42.161	0.163	0.163	0.000	0.000	0.000	0.000
97	L	138	PRO	0	-0.018	-0.001	39.243	-0.099	-0.099	0.000	0.000	0.000	0.000
98	L	139	GLY	0	0.087	0.048	41.609	0.081	0.081	0.000	0.000	0.000	0.000
99	L	140	PRO	0	-0.008	-0.037	41.314	0.196	0.196	0.000	0.000	0.000	0.000
100	L	141	ASP	-1	-0.929	-0.948	40.734	7.534	7.534	0.000	0.000	0.000	0.000
101	L	142	ALA	0	-0.005	0.012	37.424	0.162	0.162	0.000	0.000	0.000	0.000
102	L	143	LYS	1	1.003	0.983	33.413	-8.613	-8.613	0.000	0.000	0.000	0.000
103	L	144	VAL	0	0.032	0.008	31.409	0.161	0.161	0.000	0.000	0.000	0.000
104	L	145	ARG	1	0.760	0.851	32.926	-7.585	-7.585	0.000	0.000	0.000	0.000
105	L	146	GLY	0	0.048	0.030	34.846	-0.003	-0.003	0.000	0.000	0.000	0.000
106	L	147	ALA	0	-0.033	-0.008	29.362	0.147	0.147	0.000	0.000	0.000	0.000
107	L	148	LEU	0	0.003	-0.011	29.871	0.316	0.316	0.000	0.000	0.000	0.000
108	L	149	THR	0	-0.039	-0.011	31.367	0.063	0.063	0.000	0.000	0.000	0.000
109	L	150	TRP	0	0.043	0.018	24.710	-0.075	-0.075	0.000	0.000	0.000	0.000
110	L	151	PRO	0	0.023	0.001	26.676	0.076	0.076	0.000	0.000	0.000	0.000
111	L	152	SER	0	0.004	0.004	28.192	0.153	0.153	0.000	0.000	0.000	0.000
112	L	153	LEU	0	-0.038	-0.017	30.855	-0.068	-0.068	0.000	0.000	0.000	0.000
113	L	154	ALA	0	-0.013	0.000	25.734	0.053	0.053	0.000	0.000	0.000	0.000
114	L	155	ALA	0	0.017	-0.002	27.162	0.243	0.243	0.000	0.000	0.000	0.000
115	L	156	ALA	0	-0.031	-0.003	28.175	-0.062	-0.062	0.000	0.000	0.000	0.000
116	L	157	ILE	0	-0.031	-0.019	27.732	-0.108	-0.108	0.000	0.000	0.000	0.000
117	L	158	HIS	0	-0.041	-0.020	24.415	0.117	0.117	0.000	0.000	0.000	0.000
118	L	159	ALA	0	-0.006	0.026	25.843	0.411	0.411	0.000	0.000	0.000	0.000
119	L	160	GLN	0	-0.031	-0.019	27.344	0.236	0.236	0.000	0.000	0.000	0.000
120	L	161	VAL	0	0.002	0.004	28.873	-0.400	-0.400	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:10:GLU)