FMO DATABASE

FMODB ID: KG473

Calculation Name: 4K12-A-Xray372

Preferred Name: Complement factor H

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4K12

Chain ID: A

ChEMBL ID: CHEMBL4629

UniProt ID: P08603

Base Structure: X-ray

Registration Date: 2023-09-23

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-355198.229702
FMO2-HF: Nuclear repulsion	328316.082654
FMO2-HF: Total energy	-26882.147048
FMO2-MP2: Total energy	-26955.954504

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-2.938	-4.933	11.142	-4.772	-4.375	-0.013

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : -0.002

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	A	2	HIS	1	0.865	0.935	3.486	0.334	2.930	-0.003	-1.421	-1.173	0.005
4	A	3	MET	0	0.001	0.011	2.373	-0.549	-5.254	11.146	-3.342	-3.099	-0.018
5	A	4	SER	0	0.017	0.009	4.783	0.197	0.311	-0.001	-0.009	-0.103	0.000
6	A	5	CYS	0	-0.085	0.004	7.245	-0.205	-0.205	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.855	-0.924	10.118	-1.318	-1.318	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.018	-0.016	12.029	0.064	0.064	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.039	0.002	15.690	0.003	0.003	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.009	-0.012	17.615	0.044	0.044	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.000	0.002	20.297	0.000	0.000	0.000	0.000	0.000	0.000
12	A	11	MET	0	-0.022	-0.013	23.909	0.019	0.019	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.032	-0.008	27.309	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.038	0.018	26.702	0.007	0.007	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.795	0.890	26.726	0.195	0.195	0.000	0.000	0.000	0.000
16	A	15	THR	0	0.060	0.000	21.671	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.910	0.954	25.065	0.216	0.216	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.004	0.009	19.309	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.844	-0.923	21.166	-0.299	-0.299	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.093	-0.035	15.658	0.004	0.004	0.000	0.000	0.000	0.000
21	A	20	THR	0	0.003	-0.012	14.515	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	21	TRP	0	-0.042	-0.018	8.063	-0.195	-0.195	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.006	0.006	11.024	0.125	0.125	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.981	0.975	9.015	0.334	0.334	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.014	-0.014	7.567	0.167	0.167	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.081	-0.052	10.545	0.135	0.135	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.851	-0.898	13.391	-0.715	-0.715	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.029	-0.031	15.223	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.057	-0.012	17.814	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.855	-0.914	20.067	-0.319	-0.319	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.018	-0.015	23.756	0.003	0.003	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.839	-0.911	25.699	-0.182	-0.182	0.000	0.000	0.000	0.000
33	A	32	CYS	0	-0.111	-0.029	26.748	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.055	-0.037	31.338	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.852	-0.929	33.695	-0.143	-0.143	0.000	0.000	0.000	0.000
36	A	35	GLY	0	-0.029	-0.018	37.281	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.048	-0.016	33.572	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.851	-0.900	33.760	-0.149	-0.149	0.000	0.000	0.000	0.000
39	A	38	SER	0	0.084	0.026	29.293	0.001	0.001	0.000	0.000	0.000	0.000
40	A	39	ASN	0	0.028	0.002	28.203	0.008	0.008	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.065	-0.028	29.947	0.011	0.011	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.041	0.032	32.631	0.009	0.009	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.062	-0.026	31.310	0.014	0.014	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.059	0.012	32.844	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.038	-0.012	29.405	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.040	0.023	26.644	0.010	0.010	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.026	-0.004	22.981	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.045	-0.006	18.714	0.006	0.006	0.000	0.000	0.000	0.000
49	A	48	VAL	0	0.041	0.000	15.875	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.077	0.026	12.317	0.042	0.042	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.005	-0.004	7.334	-0.225	-0.225	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.041	-0.030	9.246	-0.250	-0.250	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.032	0.029	11.768	0.035	0.035	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.003	-0.009	12.567	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.037	-0.015	15.794	0.044	0.044	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.901	-0.945	18.608	-0.295	-0.295	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.016	-0.019	18.274	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.000	0.019	20.897	0.036	0.036	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.019	-0.015	23.914	0.010	0.010	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.034	-0.032	28.148	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.915	-0.947	33.374	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.817	0.880	36.907	0.147	0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)