FMO DATABASE

FMODB ID: M38MZ

Calculation Name: 1U9P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U9P

Chain ID: A

ChEMBL ID:

UniProt ID: P03050

Base Structure: X-ray

Registration Date: 2023-03-13

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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-779933.844081
FMO2-HF: Nuclear repulsion	739667.897727
FMO2-HF: Total energy	-40265.946354
FMO2-MP2: Total energy	-40383.695878

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:7:MET)

Summations of interaction energy for fragment #1(A:7:MET)

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.
-10.999	-3.347	7.179	-5.555	-9.276	-0.033

Interaction energy analysis for fragmet #1(A:7:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.014

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	9	GLN	0	0.030	-0.005	3.643	-1.612	0.314	0.012	-0.973	-0.966	0.003
4	A	10	PHE	0	-0.009	0.001	6.264	0.605	0.605	0.000	0.000	0.000	0.000
5	A	11	ASN	0	-0.032	-0.033	9.314	-0.050	-0.050	0.000	0.000	0.000	0.000
6	A	12	LEU	0	0.016	0.021	12.263	0.127	0.127	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.940	0.955	14.035	0.464	0.464	0.000	0.000	0.000	0.000
8	A	14	TRP	0	0.006	-0.010	16.912	0.035	0.035	0.000	0.000	0.000	0.000
9	A	15	PRO	0	0.002	-0.001	19.852	0.002	0.002	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.043	0.016	23.044	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	17	GLY	0	-0.023	-0.001	24.713	0.002	0.002	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.022	0.020	22.475	0.004	0.004	0.000	0.000	0.000	0.000
13	A	19	PRO	0	-0.051	-0.027	18.632	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	20	GLN	0	0.034	0.015	16.015	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.007	0.011	12.176	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	22	ASN	0	0.010	0.006	8.687	-0.229	-0.229	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.004	-0.009	7.466	-0.189	-0.189	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.939	0.978	2.599	1.955	2.853	0.519	-0.319	-1.098	0.001
19	A	25	TRP	0	0.033	0.023	2.867	-1.497	0.527	1.243	-1.028	-2.238	-0.010
20	A	26	PRO	0	0.083	0.029	2.412	-5.232	-2.729	2.573	-1.798	-3.278	-0.023
21	A	27	ARG	1	1.008	0.984	2.059	-7.836	-7.535	2.832	-1.437	-1.696	-0.004
22	A	28	GLU	-1	-0.831	-0.919	5.747	2.074	2.074	0.000	0.000	0.000	0.000
23	A	29	VAL	0	-0.025	-0.005	7.144	-0.195	-0.195	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.010	-0.019	6.831	-0.238	-0.238	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.889	-0.948	8.717	0.149	0.149	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.045	-0.005	11.119	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.017	-0.022	11.268	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.907	0.953	9.885	0.342	0.342	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.999	1.013	14.892	-0.214	-0.214	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.006	0.003	16.899	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.031	-0.015	17.357	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-0.979	-0.985	19.156	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.919	-0.955	21.146	0.073	0.073	0.000	0.000	0.000	0.000
34	A	40	ASN	0	-0.059	-0.029	21.540	0.005	0.005	0.000	0.000	0.000	0.000
35	A	41	GLY	0	-0.005	0.017	23.923	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.846	0.928	21.237	0.040	0.040	0.000	0.000	0.000	0.000
37	A	43	SER	0	0.034	0.018	19.423	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.079	0.017	12.800	0.007	0.007	0.000	0.000	0.000	0.000
39	A	45	ASN	0	-0.028	-0.021	15.757	-0.058	-0.058	0.000	0.000	0.000	0.000
40	A	46	SER	0	-0.017	-0.004	16.943	0.008	0.008	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.692	-0.848	16.960	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	48	ILE	0	-0.011	-0.003	11.911	0.016	0.016	0.000	0.000	0.000	0.000
43	A	49	TYR	0	0.000	0.001	16.005	0.013	0.013	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.013	-0.013	18.930	0.027	0.027	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.910	0.953	16.547	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	52	VAL	0	-0.021	-0.001	16.085	0.013	0.013	0.000	0.000	0.000	0.000
47	A	53	MET	0	-0.044	-0.004	18.737	0.016	0.016	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.910	-0.978	22.284	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	55	SER	0	-0.091	-0.050	19.453	0.012	0.012	0.000	0.000	0.000	0.000
50	A	56	PHE	0	0.045	0.010	19.150	0.007	0.007	0.000	0.000	0.000	0.000
51	A	57	LYS	1	0.948	0.979	23.356	0.051	0.051	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.916	0.965	22.976	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.892	-0.939	21.653	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.015	0.008	25.808	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.876	0.932	21.541	0.069	0.069	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.018	0.000	24.920	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.003	0.003	28.521	0.002	0.002	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.001	0.000	31.886	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.013	-0.023	31.536	0.004	0.004	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.000	0.003	34.447	0.001	0.001	0.000	0.000	0.000	0.000
61	A	67	GLY	0	-0.007	-0.016	34.602	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	68	SER	0	-0.017	-0.005	33.720	0.006	0.006	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.027	0.026	30.095	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.042	0.007	28.744	0.004	0.004	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.000	-0.002	24.740	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.952	0.985	24.089	0.204	0.204	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.804	-0.878	25.248	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.034	0.011	20.765	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	LEU	0	-0.055	-0.028	19.428	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	76	ASP	-1	-0.875	-0.954	20.934	-0.232	-0.232	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.036	-0.011	22.552	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.038	-0.018	17.022	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.900	0.943	17.976	0.362	0.362	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.968	1.012	19.350	0.115	0.115	0.000	0.000	0.000	0.000
75	A	81	VAL	0	0.029	0.017	18.075	0.007	0.007	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.059	-0.026	15.029	0.008	0.008	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.945	-0.965	16.655	-0.228	-0.228	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.910	-0.962	18.913	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.091	-0.054	16.319	0.036	0.036	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.015	0.028	16.359	0.012	0.012	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.827	0.920	11.484	0.081	0.081	0.000	0.000	0.000	0.000
82	A	88	SER	0	0.050	0.030	9.214	0.030	0.030	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.101	0.018	12.222	0.033	0.033	0.000	0.000	0.000	0.000
84	A	90	ASN	0	-0.054	-0.033	8.788	0.176	0.176	0.000	0.000	0.000	0.000
85	A	91	SER	0	-0.007	0.005	8.297	0.076	0.076	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.690	-0.842	9.198	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.026	-0.019	11.950	0.078	0.078	0.000	0.000	0.000	0.000
88	A	94	TYR	0	-0.012	-0.015	6.998	0.126	0.126	0.000	0.000	0.000	0.000
89	A	95	GLN	0	-0.008	-0.009	9.972	0.171	0.171	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.817	0.887	12.053	0.153	0.153	0.000	0.000	0.000	0.000
91	A	97	VAL	0	0.015	0.023	12.501	0.021	0.021	0.000	0.000	0.000	0.000
92	A	98	MET	0	0.016	0.024	9.811	0.041	0.041	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.875	-0.950	13.139	0.228	0.228	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.055	-0.035	16.540	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	101	PHE	0	0.073	0.022	12.222	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.890	0.952	14.387	-0.376	-0.376	0.000	0.000	0.000	0.000
97	A	103	LYS	1	0.829	0.913	18.187	-0.160	-0.160	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.829	-0.895	20.385	0.091	0.091	0.000	0.000	0.000	0.000
99	A	105	GLY	0	-0.001	0.014	21.072	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.860	0.926	17.467	-0.137	-0.137	0.000	0.000	0.000	0.000
101	A	107	ILE	0	-0.051	-0.014	13.402	0.038	0.038	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:7:MET)