FMO DATABASE

FMODB ID: 949M2

Calculation Name: 4U3H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U3H

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-672225.628411
FMO2-HF: Nuclear repulsion	634895.517481
FMO2-HF: Total energy	-37330.11093
FMO2-MP2: Total energy	-37440.799002

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-6.762	-2.644	1.834	-2.01	-3.941	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : 0.006

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	3	HIS	0	-0.005	-0.016	2.555	-7.240	-3.278	1.831	-2.098	-3.694	-0.008
4	A	4	HIS	0	0.013	0.010	3.631	0.216	0.372	0.003	0.088	-0.247	0.000
5	A	5	HIS	0	0.015	0.008	6.198	0.165	0.165	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.007	0.012	9.087	0.009	0.009	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.030	0.004	11.930	0.066	0.066	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.030	-0.011	15.399	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.023	0.011	17.777	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.022	0.017	20.961	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.916	0.958	19.532	0.193	0.193	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.045	0.024	25.035	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.049	-0.017	23.930	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.011	0.001	25.321	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.013	-0.013	22.366	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.018	0.001	19.259	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.013	0.003	22.316	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.003	0.016	23.690	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.049	-0.052	24.871	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.006	0.020	22.615	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.810	0.890	24.737	0.084	0.084	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.019	-0.001	25.971	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.052	-0.030	28.619	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.858	-0.920	32.184	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.010	0.009	29.736	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.018	0.000	33.048	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.015	-0.021	33.994	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.000	-0.011	34.973	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.019	0.026	34.296	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.011	0.016	28.369	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.027	-0.012	31.855	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.027	-0.008	26.772	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.017	-0.013	29.533	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.047	-0.018	27.702	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.792	-0.879	28.501	-0.083	-0.083	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.011	0.002	28.564	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.008	0.007	25.926	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.003	-0.007	26.889	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.017	-0.002	29.491	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.021	-0.011	31.770	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.041	0.013	29.404	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.061	-0.053	32.270	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.019	0.005	32.265	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.040	-0.010	28.091	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.843	0.921	26.081	0.140	0.140	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.009	-0.010	26.642	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.860	-0.943	22.521	-0.179	-0.179	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.006	-0.018	24.313	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.830	0.919	17.074	0.189	0.189	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.753	-0.849	23.981	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.017	-0.007	20.037	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.020	-0.014	18.922	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.034	-0.009	19.974	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.898	-0.952	22.164	-0.151	-0.151	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.077	-0.039	18.927	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.916	0.967	24.905	0.081	0.081	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.863	-0.955	27.102	-0.128	-0.128	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.014	0.010	29.084	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.004	0.003	30.700	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.036	-0.011	31.847	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.044	0.006	33.957	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.042	0.025	33.767	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.036	-0.023	34.607	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.939	-0.960	34.186	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.003	-0.013	32.785	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.010	-0.009	32.783	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.021	0.016	31.869	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.012	-0.005	32.816	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.019	0.010	30.272	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.005	-0.015	33.478	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.001	0.000	35.235	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.050	-0.010	30.441	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.829	0.890	29.623	0.052	0.052	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.040	0.022	32.272	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.046	-0.024	31.560	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.052	-0.002	27.629	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.830	-0.888	23.173	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.052	-0.051	24.567	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.780	-0.872	17.700	-0.236	-0.236	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.035	-0.006	22.017	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.781	0.879	17.052	0.237	0.237	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.034	0.028	22.316	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.864	0.931	20.608	0.194	0.194	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.049	0.036	24.355	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.010	0.001	26.186	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.033	0.008	28.830	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.003	-0.003	30.930	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.037	-0.004	28.488	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.013	0.002	27.184	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.843	-0.909	23.680	-0.158	-0.158	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.040	0.024	22.660	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.058	-0.030	17.590	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.022	0.021	17.490	0.018	0.018	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.023	0.000	18.527	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.004	-0.019	17.722	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.014	0.023	19.689	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.003	-0.002	19.461	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.035	-0.014	21.779	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.011	-0.008	25.245	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.014	-0.010	27.500	0.004	0.004	0.000	0.000	0.000	0.000

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